Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94033 | Target Info | |||
| Target Name | Coagulation factor IIa (F2) | ||||
| Synonyms | Prothrombin; Coagulation factor II | ||||
| Target Type | Successful Target | ||||
| Gene Name | F2 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Proflavine | Ligand Info | |||||
| Structure Description | ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN | PDB:1BCU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
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| Ligand Name: Melagatran | Ligand Info | |||||
| Structure Description | HUMAN THROMBIN-INHIBITOR COMPLEX | PDB:1K22 | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [2] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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HIS57
3.403
TYR60A
3.475
TRP60D
3.000
GLU97A
3.840
ASN98
4.273
LEU99
3.682
ILE174
3.540
ASP189
2.734
ALA190
3.130
CYS191
3.871
GLU192
3.903
GLY193
4.992
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GW-813893 | Ligand Info | |||||
| Structure Description | Human Thrombin Hirugen Inhibitor complex | PDB:2JH5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .895 or .8952 or .8953 or :3895;style chemicals stick;color identity;select .D:57 or .D:60D or .D:60A or .D:99 or .D:189 or .D:190 or .D:191 or .D:192 or .D:195 or .D:213 or .D:214 or .D:215 or .D:216 or .D:217 or .D:219 or .D:220 or .D:226 or .D:227 or .D:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: RWJ-671818 | Ligand Info | |||||
| Structure Description | Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif | PDB:3LDX | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NLI or .NLI2 or .NLI3 or :3NLI;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS57
3.295
TYR60A
3.737
TRP60D
3.754
GLU97A
3.534
ASN98
4.018
LEU99
3.877
ILE174
4.347
ASP189
2.446
ALA190
3.245
CYS191
3.401
GLU192
4.218
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| Ligand Name: Suramin | Ligand Info | |||||
| Structure Description | Crystal structure of human alpha-thrombin in complex with suramin | PDB:2H9T | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFGE247 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SVR or .SVR2 or .SVR3 or :3SVR;style chemicals stick;color identity;select .H:91 or .H:92 or .H:93 or .H:101 or .H:236 or .H:237 or .H:240 or .H:241 or .H:243 or .H:244 or .H:245 or .H:246 or .H:247; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1,4-Butanediol | Ligand Info | |||||
| Structure Description | Crystal Structure of Prethombin-2/Fragment-2 Complex | PDB:3K65 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [6] |
| PDB Sequence |
> Chain A
QCVPDRGQQY 178 QGRLAVTTHG188 LPCLAWASAQ198 AKALSKHQDF208 NSAVQLVENF218 CRNPDGDEEG 228 VWCYVAGKPG238 DFGYCDLNYC248 > Chain B TFFNPRTFGS 288 GEADCGLRPL298 FEKKSLEDKT308 ERELLESYID318 GRIVEGSDAE328 IGMSPWQVML 338 FRKSPQELLC348 GASLISDRWV358 LTAAHCLLYP368 PWDKNFTEND378 LLVRIGKHSR 388 TRYERNIEKI398 SMLEKIYIHP408 RYNWRENLDR418 DIALMKLKKP428 VAFSDYIHPV 438 CLPDRETAAS448 LLQAGYKGRV458 TGWQPSVLQV482 VNLPIVERPV492 CKDSTRIRIT 502 DNMFCAGYKP512 DGDAGGPFVM531 KSPFNNRWYQ541 MGIVSWGCDR553 DGKYGFYTHV 563 FRLKKWIQKV573 IDQF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU1 or .BU12 or .BU13 or :3BU1;style chemicals stick;color identity;select .A:201 or .A:202 or .A:204 or .A:205 or .A:235 or .A:236 or .A:237 or .B:366 or .B:368 or .B:373 or .B:375; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID21741839C5 | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With MI001 | PDB:3U98 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [7] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJA or .BJA2 or .BJA3 or :3BJA;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:146 or .H:172 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS57
3.555
TRP60D
3.716
TYR60A
3.494
LEU99
3.866
GLU146
4.182
THR172
4.603
ILE174
3.280
ASP189
2.758
ALA190
3.122
CYS191
4.022
GLU192
3.456
SER195
2.902
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| Ligand Name: D-phenylalanyl-N-benzyl-L-prolinamide | Ligand Info | |||||
| Structure Description | Exploring Thrombin S1-pocket | PDB:2ZFF | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [8] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .53U or .53U2 or .53U3 or :353U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-iodobenzo[b]thiophene 2-carboxamidine | Ligand Info | |||||
| Structure Description | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | PDB:1C5N | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [9] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ESI or .ESI2 or .ESI3 or :3ESI;style chemicals stick;color identity;select .H:57 or .H:60D or .H:146 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS57
3.835
TRP60D
4.426
GLU146
4.945
ASP189
2.027
ALA190
2.627
CYS191
3.055
GLU192
3.282
GLY193
4.264
SER195
2.002
VAL213
3.160
SER214
3.515
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| Ligand Name: D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with Inhibitor | PDB:2ZC9 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [10] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .22U or .22U2 or .22U3 or :322U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS57
3.512
TYR60A
3.519
TRP60D
3.588
GLU97A
3.505
ASN98
3.770
LEU99
3.913
ILE174
3.852
ASP189
3.860
ALA190
3.612
CYS191
3.834
GLU192
4.147
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: D-leucyl-N-(3-chlorobenzyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition | PDB:2ZGB | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .21U or .21U2 or .21U3 or :321U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS57
3.302
TYR60A
3.506
TRP60D
3.553
GLU97A
4.222
ASN98
4.157
LEU99
3.969
ILE174
4.307
ASP189
3.767
ALA190
3.394
CYS191
3.979
GLU192
4.342
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| Ligand Name: D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | Exploring Thrombin S1 pocket | PDB:2ZDV | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [12] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .37U or .37U2 or .37U3 or :337U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS57
3.602
TYR60A
3.568
TRP60D
3.622
GLU97A
3.393
ASN98
3.764
LEU99
3.867
ILE174
3.992
ASP189
4.144
ALA190
3.620
CYS191
3.905
GLU192
4.146
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| Ligand Name: Hemi-Babim | Ligand Info | |||||
| Structure Description | RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES | PDB:1C1U | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [13] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP157 SVLQVVNLPI 167 VERPVCKDST177 RIRITDNMFC187 AGYKPDEGKR193 GDACEGDSGG203 PFVMKSPFNN 211 RWYQMGIVSW221 GEGCDRDGKY231 GFYTHVFRLK241 KWIQKVIDQF251 GE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAI or .BAI2 or .BAI3 or :3BAI;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60D or .H:60F or .H:195 or .H:196 or .H:197 or .H:198 or .H:199 or .H:200 or .H:201 or .H:202 or .H:219 or .H:220 or .H:221 or .H:222 or .H:223 or .H:225 or .H:226 or .H:227 or .H:231 or .H:232 or .H:233 or .H:234; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU41
3.555
CYS42
3.579
HIS57
2.601
CYS58
3.049
TRP60D
3.016
LYS60F
1.984
ASP195
1.964
ALA196
2.430
CYS197
3.244
GLU198
2.607
GLY199
4.703
ASP200
4.378
SER201
2.853
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| Ligand Name: Beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide | Ligand Info | |||||
| Structure Description | Crystal structure of thrombin in complex with inhibitor | PDB:3DA9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP187 SVLQVVNLPI 197 VERPVCKDST207 RIRITDNMFC217 AGYKPDEGKR227 GDACEGDSGG237 PFVMKSPFNN 247 RWYQMGIVSW257 GEGCDRDGKY267 GFYTHVFRLK277 KWIQKVIDQF287 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .44U or .44U2 or .44U3 or :344U;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:207 or .B:209 or .B:230 or .B:231 or .B:232 or .B:234 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition | PDB:2ZNK | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .31U or .31U2 or .31U3 or :331U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS57
3.525
TYR60A
3.297
TRP60D
3.969
GLU97A
3.869
ASN98
3.775
LEU99
3.658
ILE174
4.322
ASP189
2.803
ALA190
3.200
CYS191
4.050
GLU192
4.395
SER195
3.093
|
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| Ligand Name: METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE | Ligand Info | |||||
| Structure Description | ALPHA-THROMBIN COMPLEXED WITH HIRUGEN | PDB:1TOM | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MIN or .MIN2 or .MIN3 or :3MIN;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of thrombin in complex with inhibitor | PDB:3DA9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP187 SVLQVVNLPI 197 VERPVCKDST207 RIRITDNMFC217 AGYKPDEGKR227 GDACEGDSGG237 PFVMKSPFNN 247 RWYQMGIVSW257 GEGCDRDGKY267 GFYTHVFRLK277 KWIQKVIDQF287 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .B:57 or .B:96 or .B:107 or .B:112 or .B:113 or .B:114 or .B:116; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Inogatran | Ligand Info | |||||
| Structure Description | HUMAN THROMBIN-INHIBITOR COMPLEX | PDB:1K21 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [2] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IGN or .IGN2 or .IGN3 or :3IGN;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.307
TRP60D
3.428
TYR60A
3.420
GLU97A
3.697
ASN98
3.857
LEU99
3.808
ILE174
4.023
ASP189
2.802
ALA190
3.125
CYS191
3.520
GLU192
4.316
|
|||||
| Ligand Name: N4-(N,N-diphenylcarbamoyl)-aminoguanidine | Ligand Info | |||||
| Structure Description | Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies. | PDB:1NO9 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ND or .4ND2 or .4ND3 or :34ND;style chemicals stick;color identity;select .H:57 or .H:60D or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:219 or .H:220 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: DuP 714 | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROARG-OH | PDB:1LHC | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [17] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DP7 or .DP72 or .DP73 or :3DP7;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.689
HIS57
2.594
TRP60D
3.649
TYR60A
3.442
LYS60F
4.994
GLU97A
3.434
ASN98
3.857
LEU99
3.802
ILE174
3.445
ASP189
2.500
ALA190
3.237
CYS191
3.794
GLU192
3.529
GLY193
2.947
|
|||||
| Ligand Name: 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE | Ligand Info | |||||
| Structure Description | Active site thrombin inhibitors | PDB:1WAY | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [18] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L02 or .L022 or .L023 or :3L02;style chemicals stick;color identity;select .B:146 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-2-amino-3-cyclohexylpropanoic acid | Ligand Info | |||||
| Structure Description | D-Phe-Pro-Arg-Type Thrombin Inhibitor | PDB:1NZQ | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [19] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALC or .ALC2 or .ALC3 or :3ALC;style chemicals stick;color identity;select .H:36 or .H:38 or .H:65 or .H:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: trans-4-hydroxy-proline | Ligand Info | |||||
| Structure Description | D-Phe-Pro-Arg-Type Thrombin Inhibitor | PDB:1NZQ | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [19] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HYP or .HYP2 or .HYP3 or :3HYP;style chemicals stick;color identity;select .H:76; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE | Ligand Info | |||||
| Structure Description | NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS | PDB:1QHR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184 KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFGE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .157 or .1572 or .1573 or :3157;style chemicals stick;color identity;select .B:42 or .B:57 or .B:60F or .B:60D or .B:148 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221A or .B:225 or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.673
HIS57
2.897
LYS60F
4.884
TRP60D
3.623
TRP148
3.495
ASP189
2.850
ALA190
3.529
CYS191
3.613
GLU192
3.592
GLY193
2.801
ASP194
3.390
SER195
1.233
|
|||||
| Ligand Name: D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | Exploring Thrombin S1 Pocket | PDB:2ZF0 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [21] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .51U or .51U2 or .51U3 or :351U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.662
TYR60A
3.389
TRP60D
3.655
GLU97A
3.366
ASN98
3.675
LEU99
3.824
ILE174
4.366
ASP189
3.990
ALA190
3.533
CYS191
3.674
GLU192
4.053
|
|||||
| Ligand Name: AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROORNITHINE-OH | PDB:1LHG | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [17] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DI5 or .DI52 or .DI53 or :3DI5;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.805
HIS57
2.785
TYR60A
3.760
TRP60D
3.489
GLU97A
3.533
ASN98
3.790
LEU99
3.802
ILE174
3.156
ASP189
4.259
ALA190
3.103
CYS191
3.171
|
|||||
| Ligand Name: AC-(D)PHE-PRO-BOROLYS-OH | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BOROLYS-OH | PDB:1LHD | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [17] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DI2 or .DI22 or .DI23 or :3DI2;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.490
HIS57
2.560
TRP60D
3.917
TYR60A
3.724
LYS60F
4.887
GLU97A
3.723
ASN98
3.845
LEU99
3.272
ILE174
3.479
ASP189
3.506
ALA190
2.912
CYS191
3.429
|
|||||
| Ligand Name: AC-(D)PHE-PRO-BOROHOMOLYS-OH | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BORO-HOMOLYS-OH | PDB:1LHF | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [17] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DI4 or .DI42 or .DI43 or :3DI4;style chemicals stick;color identity;select .H:42 or .H:57 or .H:58 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.371
HIS57
2.603
CYS58
4.838
TRP60D
3.607
TYR60A
3.984
GLU97A
3.795
ASN98
3.818
LEU99
3.358
ILE174
3.040
ASP189
2.872
ALA190
3.311
CYS191
3.342
GLU192
3.615
|
|||||
| Ligand Name: BMS-189664 | Ligand Info | |||||
| Structure Description | Human alpha-thrombin complexed with N-(methylsulfonyl)-D-phenylalanyl-N-((1-carbamimidoyl-4-piperidinyl)methyl)-l-prolinamide (BMS-189664) | PDB:3TU7 | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [22] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0BM or .0BM2 or .0BM3 or :30BM;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.509
TRP60D
3.803
TYR60A
3.418
GLU97A
3.825
ASN98
3.689
LEU99
3.651
ILE174
3.736
ASP189
2.812
ALA190
3.310
CYS191
3.902
GLU192
2.846
SER195
3.211
|
|||||
| Ligand Name: Beta-D-Glucose | Ligand Info | |||||
| Structure Description | Structural basis of thrombin-mediated factor V activation: essential role of the hirudin-like sequence Glu666-Glu672 for processing at the heavy chain-B domain junction | PDB:3P70 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [23] |
| PDB Sequence |
IVEGSDAEIG
373 MSPWQVMLFR383 KSPQELLCGA393 SLISDRWVLT403 AAHCLLYPPW413 DKNFTENDLL 423 VRIGKHSRTR433 YERNIEKISM443 LEKIYIHPRY453 NWRENLDRDI463 ALMKLKKPVA 473 FSDYIHPVCL483 PDRETAASLL493 QAGYKGRVTG503 WGNLKEKGQP520 SVLQVVNLPI 530 VERPVCKDST540 RIRITDNMFC550 AGYKPDEGKR560 GDACEGDSGG570 PFVMKSPFNN 580 RWYQMGIVSW590 GEGCDRDGKY600 GFYTHVFRLK610 KWIQKVIDQF620 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BGC or .BGC2 or .BGC3 or :3BGC;style chemicals stick;color identity;select .B:508 or .B:509; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Diisopropylphosphono Group | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE COMPLEX OF PLATELET RECEPTOR GPIB-ALPHA AND ALPHA-THROMBIN AT 2.6A | PDB:1P8V | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [24] |
| PDB Sequence |
IVEGSDAEIG
10 MSPWQVMLFR20 KSPQELLCGA30 SLISDRWVLT40 AAHCLLYPPW50 DKNFTENDLL 60 VRIGKHSRTR70 YERNIEKISM80 LEKIYIHPRY90 NWRENLDRDI100 ALMKLKKPVA 110 FSDYIHPVCL120 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS158 VLQVVNLPIV 168 ERPVCKDSTR178 IRITDNMFCA188 GYKPDEGKRG198 DACEGDSGGP208 FVMKSPFNNR 218 WYQMGIVSWG228 EGCDRDGKYG238 FYTHVFRLKK248 WIQKVIDQFG258 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFP or .DFP2 or .DFP3 or :3DFP;style chemicals stick;color identity;select .C:27 or .C:28 or .C:43 or .C:44 or .C:50 or .C:52 or .C:200 or .C:201 or .C:202 or .C:203 or .C:204 or .C:205 or .C:225 or .C:226 or .C:227 or .C:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PPACK | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF ALPHA-THROMBIN INHIBITED BY A 15-MER SINGLE-STRANDED DNA APTAMER | PDB:1HUT | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [25] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0G7 or .0G72 or .0G73 or :30G7;style chemicals stick;color identity;select .H:57 or .H:58 or .H:60A or .H:60D or .H:60F or .H:96 or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.324
CYS58
4.984
TYR60A
2.945
TRP60D
3.541
LYS60F
4.442
TRP96
4.896
GLU97A
4.386
ASN98
3.454
LEU99
3.080
ILE174
3.420
ASP189
2.271
ALA190
2.521
CYS191
3.331
GLU192
4.134
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Piperidine-1-carboxamidine | Ligand Info | |||||
| Structure Description | Thrombin in complex with 1-amidinopiperidine | PDB:4UE7 | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MRZ or .MRZ2 or .MRZ3 or :3MRZ;style chemicals stick;color identity;select .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Benzamidine | Ligand Info | |||||
| Structure Description | Thrombin in complex with benzamidine | PDB:4UEH | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .H:57 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose | Ligand Info | |||||
| Structure Description | Structure of thrombin in 400 mM potassium chloride | PDB:2A0Q | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [27] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YEANIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGSVLQVVNL160 PIVERPVCKD 170 STRIRITDNM180 FCAGYKPDEG186C KRGDACEGDS195 GGPFVMKSPF204A NNRWYQMGIV 213 SWGEGCDRDG223 KYGFYTHVFR233 LKKWIQKVID243 QF
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDG or .NDG2 or .NDG3 or :3NDG;style chemicals stick;color identity;select .B:60 or .B:60G or .B:60B; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Napsagatran | Ligand Info | |||||
| Structure Description | Human thrombin complexed with Napsagatran, RO0466240 | PDB:4AX9 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [28] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N5N or .N5N2 or .N5N3 or :3N5N;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:96 or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.570
TRP60D
3.625
TYR60A
3.518
TRP96
4.550
GLU97A
3.409
ASN98
3.569
LEU99
3.704
ILE174
4.139
ASP189
2.841
ALA190
3.230
CYS191
3.602
GLU192
3.889
|
|||||
| Ligand Name: Oscillarin | Ligand Info | |||||
| Structure Description | Thrombin in complex with natural product inhibitor Oscillarin | PDB:1RIW | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [29] |
| PDB Sequence |
> Chain B
IVEGSDAEIG 46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKET> Chain C GQPSVLQVVN 194 LPIVERPVCK204 DSTRIRITDN214 MFCAGYKPDE224 GKRGDACEGD234 SGGPFVMKSP 244 FNNRWYQMGI254 VSWGEGCDRD264 GKYGFYTHVF274 RLKKWIQKVI284 DQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OSC or .OSC2 or .OSC3 or :3OSC;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:182 or .C:209 or .C:229 or .C:230 or .C:231 or .C:232 or .C:235 or .C:255 or .C:256 or .C:257 or .C:258 or .C:259 or .C:260 or .C:261 or .C:262 or .C:263 or .C:267 or .C:268 or .C:269 or .C:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS79[B]
3.344
TYR83[B]
3.370
TRP86[B]
3.530
GLU130[B]
3.347
ASN131[B]
3.934
LEU132[B]
3.790
GLU182[B]
3.235
ILE209[C]
4.125
ASP229[C]
2.728
ALA230[C]
3.295
CYS231[C]
4.016
GLU232[C]
4.023
SER235[C]
3.163
|
|||||
| Ligand Name: 4-Oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-A]pyrazine-6-carboxylic acid [1-(N-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH A NOVEL BICYCLIC LACTAM INHIBITOR | PDB:1JWT | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [30] |
| PDB Sequence |
TFGSGEADCG
10 LRPLFEKKSL20 EDKTERELLE30 SYIDGRIVEG40 SDAEIGMSPW50 QVMLFRKSPQ 60 ELLCGASLIS70 DRWVLTAAHC80 LLYPPWDKNF90 TENDLLVRIG100 KHSRTRYERN 110 IEKISMLEKI120 YIHPRYNWRE130 NLDRDIALMK140 LKKPVAFSDY150 IHPVCLPDRE 160 TAASLLQAGY170 KGRVTGWGNL180 KETWGQPSVL190 QVVNLPIVER200 PVCKDSTRIR 210 ITDNMFCAGY220 KPDEGKRGDA230 CEGDSGGPFV240 MKSPFNNRWY250 QMGIVSWGEG 260 CDRDGKYGFY270 THVFRLKKWI280 QKVIDQFGED290 FEEIPEEYL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BLI or .BLI2 or .BLI3 or :3BLI;style chemicals stick;color identity;select .A:79 or .A:83 or .A:86 or .A:130 or .A:131 or .A:132 or .A:209 or .A:229 or .A:230 or .A:231 or .A:232 or .A:234 or .A:235 or .A:255 or .A:256 or .A:257 or .A:258 or .A:259 or .A:260 or .A:261 or .A:262 or .A:267 or .A:268 or .A:269 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS79
3.651
TYR83
3.597
TRP86
4.323
GLU130
4.542
ASN131
3.835
LEU132
4.102
ILE209
3.449
ASP229
2.492
ALA230
3.786
CYS231
3.564
GLU232
3.100
ASP234
4.981
SER235
3.590
|
|||||
| Ligand Name: N-Methyl-D-Phenylalanyl-N-{(1s)-4-Carbamimidamido-1-[(6-Carboxy-1,3-Benzothiazol-2-Yl)carbonyl]butyl}-L-Prolinamide | Ligand Info | |||||
| Structure Description | Crystal structure of human alpha-thrombin*RWJ-51438 complex at 1.7 A | PDB:1DOJ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [31] |
| PDB Sequence |
TFGSGEADCG
2 LRPLFEKKSL12 EDKTERELLE14H SYIDIVEGSD21 AEIGMSPWQV31 MLFRKSPQEL 40 LCGASLISDR50 WVLTAAHCLL60 YPPWDKNFTE61 NDLLVRIGKH71 SRTRYERNIE 80 KISMLEKIYI90 HPRYNWRENL99 DRDIALMKLK109 KPVAFSDYIH119 PVCLPDRETA 129 ASLLQAGYKG136 RVTGWGNLKE146 TWTANVGKGQ151 PSVLQVVNLP161 IVERPVCKDS 171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN204B NRWYQMGIVS 214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1Z0 or .1Z02 or .1Z03 or :31Z0;style chemicals stick;color identity;select .A:42 or .A:57 or .A:58 or .A:60A or .A:60D or .A:60F or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS42
4.214
HIS57
2.783
CYS58
4.794
TYR60A
3.423
TRP60D
3.456
LYS60F
2.702
GLU97A
3.442
ASN98
3.834
LEU99
3.503
ILE174
4.034
ASP189
2.602
ALA190
3.254
CYS191
3.454
GLU192
3.392
|
|||||
| Ligand Name: N-(4-Carbamimidoyl-Benzyl)-2-[2-Hydroxy-6-Methyl-3-(Naphthalene-1-Sulfonylamino)-Phenyl]-Acetamide | Ligand Info | |||||
| Structure Description | thrombin in complex with inhibitor | PDB:2BDY | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [32] |
| PDB Sequence |
ADCGLRPLFE
16 KKSLEDKTER26 ELLESYIIVE39 GSDAEIGMSP49 WQVMLFRKSP59 QELLCGASLI 69 SDRWVLTAAH79 CLLYPPWDKN89 FTENDLLVRI99 GKHSRTRYER109 NIEKISMLEK 119 IYIHPRYNWR129 ENLDRDIALM139 KLKKPVAFSD149 YIHPVCLPDR159 ETAASLLQAG 169 YKGRVTGWGN179 LKETGQPSVL190 QVVNLPIVER200 PVCKDSTRIR210 ITDNMFCAGY 220 KPDEGKRGDA230 CEGDSGGPFV240 MKSPFNNRWY250 QMGIVSWGEG260 CDRDGKYGFY 270 THVFRLKKWI280 QKVIDQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UNB or .UNB2 or .UNB3 or :3UNB;style chemicals stick;color identity;select .A:79 or .A:83 or .A:86 or .A:130 or .A:131 or .A:132 or .A:209 or .A:229 or .A:230 or .A:231 or .A:232 or .A:235 or .A:255 or .A:256 or .A:257 or .A:258 or .A:259 or .A:260 or .A:261 or .A:262 or .A:267 or .A:268 or .A:269 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS79
3.502
TYR83
3.372
TRP86
3.695
GLU130
3.352
ASN131
3.815
LEU132
3.652
ILE209
3.536
ASP229
2.641
ALA230
3.091
CYS231
3.648
GLU232
4.094
SER235
3.025
|
|||||
| Ligand Name: (5s)-N-[(Trans-4-Aminocyclohexyl)methyl]-1,3-Dioxo-2-[2-(Phenylsulfonyl)ethyl]-2,3,5,8-Tetrahydro-1h-[1,2,4]triazolo[1,2-A]pyridazine-5-Carboxamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | PDB:1D9I | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [33] |
| PDB Sequence |
ADCGLRPLFE
8 KKSLEDKTER14D ELLESYIDIV17 EGSDAEIGMS27 PWQVMLFRKS36A PQELLCGASL 46 ISDRWVLTAA56 HCLLYPPWDK60F NFTENDLLVR67 IGKHSRTRYE77 RNIEKISMLE 86 KIYIHPRYNW96 RENLDRDIAL105 MKLKKPVAFS115 DYIHPVCLPD125 RETAASLLQA 132 GYKGRVTGWG142 NLKETGQPSV154 LQVVNLPIVE164 RPVCKDSTRI174 RITDNMFCAG 184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW207 YQMGIVSWGE217 GCDRDGKYGF 227 YTHVFRLKKW237 IQKVIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .00P or .00P2 or .00P3 or :300P;style chemicals stick;color identity;select .A:57 or .A:60D or .A:60A or .A:97A or .A:98 or .A:99 or .A:172 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione | Ligand Info | |||||
| Structure Description | thrombin in complex with selective macrocyclic inhibitor at 1.8A | PDB:1NM6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [34] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L86 or .L862 or .L863 or :3L86;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.365
TYR60A
3.534
TRP60D
3.598
GLU97A
3.404
ASN98
3.744
LEU99
3.735
ILE174
3.912
ASP189
3.911
ALA190
3.545
CYS191
3.834
GLU192
3.648
|
|||||
| Ligand Name: (2-[6-Chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-YL)ethyl]amino}-2-oxopyrazin-1(2H)-YL]-N-[5-chloro-2-(1H-tetrazol-1-YL)benzyl]acetamide | Ligand Info | |||||
| Structure Description | crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor | PDB:1SL3 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [35] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14F LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60I TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97B NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .170 or .1702 or .1703 or :3170;style chemicals stick;color identity;select .A:57 or .A:60B or .A:60E or .A:97B or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.487
TYR60B
3.432
TRP60E
3.481
GLU97B
3.348
ASN98
3.740
LEU99
3.828
ILE174
3.499
ASP189
3.636
ALA190
3.459
CYS191
3.510
GLU192
3.335
|
|||||
| Ligand Name: 2-{3-[(Benzylsulfonyl)amino]-6-Methyl-2-Oxopyridin-1(2h)-Yl}-N-({1-[2-(Tert-Butylamino)-2-Oxoethyl]-4-Methyl-1h-Imidazol-5-Yl}methyl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of thrombin in complex with inhibitor 15 | PDB:3C1K | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [36] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T15 or .T152 or .T153 or :3T15;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:97A or .A:98 or .A:99 or .A:146 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.423
TYR60A
3.205
TRP60D
4.065
GLU97A
3.498
ASN98
3.859
LEU99
3.725
GLU146
3.415
ILE174
3.870
ASP189
4.778
ALA190
3.578
CYS191
3.618
|
|||||
| Ligand Name: 1-[2-Amino-2-cyclohexyl-acetyl]-pyrrolidine-3-carboxylic acid 5-chloro-2-(2-ethylcarbamoyl-ethoxy)-benzylamide | Ligand Info | |||||
| Structure Description | Crystal structure of thrombin in complex with compound 14b | PDB:1TA6 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [37] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .177 or .1772 or .1773 or :3177;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:97A or .A:98 or .A:99 or .A:146 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.477
TYR60A
3.656
TRP60D
3.943
GLU97A
4.018
ASN98
4.545
LEU99
4.089
GLU146
3.317
ILE174
3.952
ASP189
3.826
ALA190
3.578
CYS191
3.897
GLU192
4.056
|
|||||
| Ligand Name: 3-Aza-9-hydroxy-9-fluorenylcarbonyl-L-prolyl-2-aminomethyl-5-chlorobenzylamide, N-oxide | Ligand Info | |||||
| Structure Description | Thrombin in complex with an azafluorenyl inhibitor 23b | PDB:1ZRB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [38] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .062 or .0622 or .0623 or :3062;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:96 or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.380
TYR60A
3.500
TRP60D
3.419
TRP96
4.918
GLU97A
2.636
ASN98
3.742
LEU99
3.939
ILE174
4.901
ASP189
3.624
ALA190
3.499
CYS191
3.841
GLU192
3.770
|
|||||
| Ligand Name: (5s)-N-[trans-4-(2-Amino-1h-Imidazol-5-Yl)cyclohexyl]-1,3-Dioxo-2-[2-(Phenylsulfonyl)ethyl]-2,3,5,8-Tetrahydro-1h-[1,2,4]triazolo[1,2-A]pyridazine-5-Carboxamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | PDB:1D6W | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [33] |
| PDB Sequence |
ADCGLRPLFE
8 KKSLEDKTER14D ELLESYIDIV17 EGSDAEIGMS27 PWQVMLFRKS36A PQELLCGASL 46 ISDRWVLTAA56 HCLLYPPWDK60F NFTENDLLVR67 IGKHSRTRYE77 RNIEKISMLE 86 KIYIHPRYNW96 RENLDRDIAL105 MKLKKPVAFS115 DYIHPVCLPD125 RETAASLLQA 132 GYKGRVTGWG142 NLKETGQPSV154 LQVVNLPIVE164 RPVCKDSTRI174 RITDNMFCAG 184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW207 YQMGIVSWGE217 GCDRDGKYGF 227 YTHVFRLKKW237 IQKVIDQF
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .00R or .00R2 or .00R3 or :300R;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:225 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.615
TYR60A
3.340
TRP60D
3.668
GLU97A
3.448
ASN98
3.878
LEU99
3.218
ILE174
2.725
ASP189
2.773
ALA190
3.707
CYS191
3.933
GLU192
4.336
SER195
3.057
|
|||||
| Ligand Name: (6R,21AS)-17-Chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-K][1,4,8,11,14]benzoxatetraaza-cycloheptadecine-5,8,12,21(9H,13H,21AH)-tetrone | Ligand Info | |||||
| Structure Description | thrombin in complex with selective macrocyclic inhibitor | PDB:1NT1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [34] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T76 or .T762 or .T763 or :3T76;style chemicals stick;color identity;select .A:57 or .A:60D or .A:60A or .A:97A or .A:98 or .A:99 or .A:146 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.454
TRP60D
3.862
TYR60A
3.612
GLU97A
4.180
ASN98
4.555
LEU99
4.113
GLU146
4.800
ILE174
3.847
ASP189
4.217
ALA190
3.920
CYS191
4.224
GLU192
4.220
|
|||||
| Ligand Name: 3-(4-Amino-cyclohexyl)-2-hydroxy-3-[(4-oxo-2-phenylmethanesulfonyl-1,2,3,4-tetrahydro-pyrrolo[1,2-A]pyrazine-6-carbonyl)-amino]-propionic acid butyl ester | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH BCH-10556 AND EXOSITE-DIRECTED PEPTIDE | PDB:1G37 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [39] |
| PDB Sequence |
ADCGLRPLFE
8 KKSLEDKTER14D ELLESYIIVE18 GSDAEIGMSP28 WQVMLFRKSP37 QELLCGASLI 47 SDRWVLTAAH57 CLLYPPWDKN60G FTENDLLVRI68 GKHSRTRYER77A NIEKISMLEK 87 IYIHPRYNWR97 ENLDRDIALM106 KLKKPVAFSD116 YIHPVCLPDR126 ETAASLLQAG 133 YKGRVTGWGN143 LKETGQPSVL155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY 184A KPDEGKRGDA190 CEGDSGGPFV200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY 228 THVFRLKKWI238 QKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .110 or .1102 or .1103 or :3110;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:60F or .A:60D or .A:60A or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU40
3.586
LEU41
3.083
CYS42
4.056
HIS57
1.820
CYS58
4.593
LYS60F
4.209
TRP60D
3.624
TYR60A
3.699
GLU97A
3.281
ASN98
3.540
LEU99
3.862
ILE174
3.636
ASP189
2.890
ALA190
2.394
|
|||||
| Ligand Name: N-{2,2-Difluoro-2-[(2R)-piperidin-2-YL]ethyl}-2-[2-(1H-1,2,4-triazol-1-YL)benzyl][1,3]oxazolo[4,5-C]pyridin-4-amine | Ligand Info | |||||
| Structure Description | thrombin in complex with an oxazolopyridine inhibitor 21 | PDB:1ZGI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [40] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .382 or .3822 or .3823 or :3382;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N7-Butyl-N2-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-A]pyrimidine-2,7-diamine | Ligand Info | |||||
| Structure Description | Thrombin in complex with an oxazolopyridine inhibitor 2 | PDB:1ZGV | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [40] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .501 or .5012 or .5013 or :3501;style chemicals stick;color identity;select .A:57 or .A:60D or .A:60A or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.543
TRP60D
3.641
TYR60A
3.454
GLU97A
4.490
ASN98
4.304
LEU99
4.451
ILE174
4.292
ASP189
3.413
ALA190
3.166
CYS191
3.747
GLU192
3.766
|
|||||
| Ligand Name: 1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-3-carboxylic acid 2,5-dichloro-benzylamide | Ligand Info | |||||
| Structure Description | Crystal structure of thrombin in complex with compound 1 | PDB:1TA2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [37] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .176 or .1762 or .1763 or :3176;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.584
TYR60A
3.408
TRP60D
3.911
GLU97A
3.825
ASN98
3.983
LEU99
3.812
ILE174
3.946
ASP189
3.813
ALA190
3.564
CYS191
3.602
GLU192
3.525
|
|||||
| Ligand Name: N-[(Benzyloxy)carbonyl]-Beta-Phenyl-D-Phenylalanyl-N-{(1s,3e)-1-[dihydroxy(Diphenoxy)-Lambda~5~-Phosphanyl]-4-Methoxybut-3-En-1-Yl}-L-Prolinamide | Ligand Info | |||||
| Structure Description | X-ray structure of the human alpha-thrombin complex with a tripeptide phosphonate inhibitor. | PDB:1H8D | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [41] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GCSSVLIVVC 268
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PHW or .PHW2 or .PHW3 or :3PHW;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:60F or .H:97A or .H:98 or .H:99 or .H:146 or .H:172 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.629
TYR60A
3.082
TRP60D
3.345
LYS60F
4.246
GLU97A
3.588
ASN98
3.999
LEU99
3.971
GLU146
3.303
THR172
4.418
ILE174
3.809
ASP189
4.692
ALA190
3.304
|
|||||
| Ligand Name: 5-Chlorothiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with 5-chlorothiophene-2-carboxamide | PDB:4UD9 | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A GQPSVLQVVN 159 LPIVERPVCK169 DSTRIRITDN179 MFCAGYKPDE186B GKRGDACEGD194 SGGPFVMKSP 204 FNNRWYQMGI212 VSWGEGCDRD222 GKYGFYTHVF232 RLKKWIQKVI242 DQFGE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FQI or .FQI2 or .FQI3 or :3FQI;style chemicals stick;color identity;select .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tyrosine O-sulfate | Ligand Info | |||||
| Structure Description | Thrombin in complex with 5-chlorothiophene-2-carboxamide | PDB:4UD9 | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A GQPSVLQVVN 159 LPIVERPVCK169 DSTRIRITDN179 MFCAGYKPDE186B GKRGDACEGD194 SGGPFVMKSP 204 FNNRWYQMGI212 VSWGEGCDRD222 GKYGFYTHVF232 RLKKWIQKVI242 DQFGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TYS or .TYS2 or .TYS3 or :3TYS;style chemicals stick;color identity;select .H:36 or .H:65 or .H:76 or .H:80 or .H:81 or .H:82 or .H:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(Benzylsulfonyl)-3-Cyclohexyl-D-Alanyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI003 | PDB:3RM2 | ||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S00 or .S002 or .S003 or :3S00;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:143 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.544
TRP60D
3.490
TYR60A
3.558
GLU97A
3.362
ASN98
3.890
LEU99
3.916
ASN143
4.898
GLU146
4.078
ILE174
3.977
ASP189
2.834
ALA190
3.137
CYS191
3.869
GLU192
3.558
|
|||||
| Ligand Name: 3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | PDB:5JZY | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [43] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6OV or .6OV2 or .6OV3 or :36OV;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.573
TYR60A
3.292
TRP60D
3.079
GLU97A
3.300
ASN98
3.101
LEU99
3.208
ILE174
3.346
ASP189
2.802
ALA190
2.901
CYS191
3.286
GLU192
3.263
GLY193
4.562
ASP194
4.608
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(1-Methylpyridinium-2-Yl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With UBTHR104 | PDB:3SI4 | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B04 or .B042 or .B043 or :3B04;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.557
TYR60A
3.528
TRP60D
3.765
GLU97A
3.423
ASN98
3.767
LEU99
3.912
ILE174
3.783
ASP189
4.204
ALA190
3.812
CYS191
4.510
GLU192
4.561
|
|||||
| Ligand Name: D-Phenylalanyl-N-{4-[amino(Iminio)methyl]benzyl}-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | PDB:5MM6 | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [45] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDSCEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .32U or .32U2 or .32U3 or :332U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.570
TRP60D
3.061
TYR60A
3.374
GLU97A
3.441
ASN98
3.097
LEU99
3.135
ILE174
2.984
ASP189
2.805
SER190
3.065
CYS191
3.302
GLU192
3.595
GLY193
4.949
ASP194
4.756
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: D-Phenylalanyl-N-(Pyridin-4-Ylmethyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With UBTHR105 | PDB:3SV2 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P05 or .P052 or .P053 or :3P05;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Ethyl-N-Isopropyl-3-Methyl-5-{[(2s)-2-(Pyridin-4-Ylamino)propyl]oxy}benzamide | Ligand Info | |||||
| Structure Description | Thrombin-hirugen-gw473178 ternary complex at 1.32A resolution | PDB:2UUJ | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [46] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .896 or .8962 or .8963 or :3896;style chemicals stick;color identity;select .B:57 or .B:60D or .B:60A or .B:96 or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.757
TRP60D
3.606
TYR60A
3.612
TRP96
4.750
GLU97A
3.652
ASN98
3.991
LEU99
3.683
ILE174
3.581
ASP189
2.687
ALA190
3.031
CYS191
3.628
GLU192
3.932
|
|||||
| Ligand Name: N-(Benzylsulfonyl)-D-Valyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI354 | PDB:3RM0 | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S54 or .S542 or .S543 or :3S54;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:97 or .H:98 or .H:99 or .H:143 or .H:146 or .H:173 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.538
TYR60A
3.462
TRP60D
3.545
GLU97A
3.128
ARG97
4.705
ASN98
3.833
LEU99
3.414
ASN143
4.719
GLU146
4.127
ARG173
3.724
ILE174
3.430
ASP189
2.849
ALA190
3.188
CYS191
4.027
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(4-Chloro-1-Methylpyridinium-2-Yl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition by Pyridin Derivatives | PDB:3QX5 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .02P or .02P2 or .02P3 or :302P;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.489
TYR60A
3.592
TRP60D
3.672
GLU97A
3.411
ASN98
3.765
LEU99
4.019
ILE174
3.867
ASP189
3.813
ALA190
3.727
CYS191
4.301
GLU192
4.228
|
|||||
| Ligand Name: N-[3-(Tert-Butylamino)-3-Oxopropyl]-N-Isopropyl-3-Methyl-5-{[(2s)-2-(Pyridin-4-Ylamino)propyl]oxy}benzamide | Ligand Info | |||||
| Structure Description | Thrombin-hirugen-gw420128 ternary complex at 1.39A resolution | PDB:2UUK | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [46] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .897 or .8972 or .8973 or :3897;style chemicals stick;color identity;select .B:57 or .B:60D or .B:60A or .B:96 or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.693
TRP60D
3.576
TYR60A
3.670
TRP96
4.714
GLU97A
3.584
ASN98
4.047
LEU99
3.706
ILE174
4.155
ASP189
2.836
ALA190
3.044
CYS191
3.664
GLU192
3.847
|
|||||
| Ligand Name: Beta-Phenyl-D-Phenylalanyl-N-(3-Chlorobenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide | PDB:5MJT | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [47] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDSCEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .23U or .23U2 or .23U3 or :323U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:172 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.567
TRP60D
3.366
TYR60A
3.586
GLU97A
3.572
ASN98
3.096
LEU99
2.720
THR172
4.189
ILE174
3.154
ASP189
3.888
SER190
2.854
CYS191
3.050
GLU192
4.065
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(Benzylsulfonyl)-3-Cyclohexyl-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI004 | PDB:3RMO | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S04 or .S042 or .S043 or :3S04;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.569
TRP60D
3.438
TYR60A
3.434
GLU97A
3.424
ASN98
3.943
LEU99
4.010
GLU146
4.551
ILE174
4.198
ASP189
3.596
ALA190
3.457
CYS191
3.762
GLU192
3.709
|
|||||
| Ligand Name: N-[2-(2-Carbamoylmethoxy-Ethoxy)-Ethyl]-2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide | Ligand Info | |||||
| Structure Description | Human thrombin complexed with fragment-based small molecules occupying the S1 pocket | PDB:2BVS | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [48] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETKGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2CE or .2CE2 or .2CE3 or :32CE;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.061
TRP60D
3.687
TYR60A
2.749
LYS60F
4.439
LEU99
3.899
ILE174
4.830
ASP189
3.854
ALA190
3.452
CYS191
3.582
GLU192
2.570
SER195
3.454
|
|||||
| Ligand Name: D-Phenylalanyl-N-(Pyridin-3-Ylmethyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition by Pyridin Derivatives | PDB:3P17 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99P or .99P2 or .99P3 or :399P;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(Benzylsulfonyl)-D-Leucyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With MI340 | PDB:3T5F | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M34 or .M342 or .M343 or :3M34;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.462
TRP60D
3.579
TYR60A
3.502
GLU97A
4.792
ASN98
4.825
LEU99
4.222
GLU146
4.659
ILE174
4.882
ASP189
3.655
ALA190
3.555
CYS191
3.825
GLU192
3.799
|
|||||
| Ligand Name: (2s)-N-[[2-(Aminomethyl)-5-Chloro-Phenyl]methyl]-1-[(2r)-5-Carbamimidamido-2-(Phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with (S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-D-arginyl)pyrrolidine-2-carboxamide | PDB:5JFD | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [43] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2TS or .2TS2 or .2TS3 or :32TS;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:172 or .H:173 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:224 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.488
TRP60D
3.036
TYR60A
3.714
LEU99
3.347
THR172
4.096
ARG173
4.378
ILE174
2.700
ASP189
3.587
ALA190
2.864
CYS191
3.205
GLU192
3.681
SER195
2.785
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(Benzylsulfonyl)-D-Leucyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With MI353 | PDB:3UWJ | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TIF or .TIF2 or .TIF3 or :3TIF;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:97 or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.565
TRP60D
3.716
TYR60A
3.400
GLU97A
2.508
ARG97
4.657
ASN98
3.410
LEU99
3.722
GLU146
4.328
ILE174
2.866
ASP189
2.732
ALA190
3.149
CYS191
3.870
GLU192
3.608
|
|||||
| Ligand Name: N-[2-(Aminomethyl)-5-Chlorobenzyl]-1-[(5-Methyl-1h-Pyrrol-2-Yl)carbonyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium | PDB:4YES | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [49] |
| PDB Sequence |
IVEGSDAEIG
373 MSPWQVMLFR383 KSPQELLCGA393 SLISDRWVLT403 AAHCLLYPPW413 DKNFTENDLL 423 VRIGKHSRTR433 YERNIEKISM443 LEKIYIHPRY453 NWRENLDRDI463 ALMKLKKPVA 473 FSDYIHPVCL483 PDRETAASLL493 QAGYKGRVTG503 WGNLKETGQP520 SVLQVVNLPI 530 VERPVCKDST540 RIRITDNMFC550 AGYKPDEGKR560 GDACEGDSGG570 PFVMKSPFNN 580 RWYQMGIVSW590 GEGCDRDGKY600 GFYTHVFRLK610 KWIQKVIDQF620 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .45S or .45S2 or .45S3 or :345S;style chemicals stick;color identity;select .B:406 or .B:410 or .B:413 or .B:459 or .B:542 or .B:562 or .B:563 or .B:564 or .B:565 or .B:568 or .B:588 or .B:589 or .B:590 or .B:591 or .B:592 or .B:593 or .B:594 or .B:601 or .B:602 or .B:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS406
3.188
TYR410
3.740
TRP413
3.615
LEU459
4.240
ILE542
3.754
ASP562
3.569
ALA563
3.557
CYS564
3.677
GLU565
3.804
SER568
2.930
|
|||||
| Ligand Name: N-(Benzylsulfonyl)-D-Alanyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI329 | PDB:3RLY | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S29 or .S292 or .S293 or :3S29;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:146 or .H:173 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.548
TRP60D
3.692
TYR60A
3.447
GLU97A
3.213
ASN98
3.930
LEU99
3.283
GLU146
4.278
ARG173
3.728
ILE174
3.275
ASP189
2.788
ALA190
3.163
CYS191
4.073
GLU192
3.602
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(1-Methylpyridinium-3-Yl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition by Pyridin Derivatives | PDB:3QTO | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10P or .10P2 or .10P3 or :310P;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.477
TYR60A
3.569
TRP60D
3.692
GLU97A
3.499
ASN98
3.967
LEU99
3.765
ILE174
3.720
ASP189
3.525
ALA190
3.364
CYS191
4.039
GLU192
3.302
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(4-Chloropyridin-3-Yl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With UBTHR97 | PDB:3SHA | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P97 or .P972 or .P973 or :3P97;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(Benzylsulfonyl)glycyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI331 | PDB:3RML | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M31 or .M312 or .M313 or :3M31;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.459
TYR60A
3.711
TRP60D
3.643
GLU97A
3.486
ASN98
3.919
LEU99
3.891
ILE174
3.769
ASP189
3.672
ALA190
3.582
CYS191
3.824
GLU192
3.701
|
|||||
| Ligand Name: (2s)-N-[(4-Carbamimidoylphenyl)methyl]-1-[(2s)-2-[(3-Chloro-4-Methoxybenzene)sulfonamido]-3-{[(4-Cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | High affinity inhibitor of human thrombin | PDB:3UTU | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [50] |
| PDB Sequence |
VEGSDAEIGM
26 SPWQVMLFRK36 SPQELLCGAS45 LISDRWVLTA55 AHCLLYPPWD60E KNFTENDLLV 66 RIGKHSRTRY76 ERNIEKISML85 EKIYIHPRYN95 WRENLDRDIA104 LMKLKKPVAF 114 SDYIHPVCLP124 DRETAASLLQ131 AGYKGRVTGW141 GNLKEGQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1TS or .1TS2 or .1TS3 or :31TS;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:95 or .H:96 or .H:97A or .H:97 or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:224 or .H:225 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.600
TYR60A
3.521
TRP60D
3.528
ASN95
4.749
TRP96
3.630
GLU97A
3.455
ARG97
4.531
ASN98
3.243
LEU99
3.590
GLU146
3.807
ILE174
4.050
ASP189
2.951
ALA190
3.186
CYS191
3.993
GLU192
3.744
|
|||||
| Ligand Name: D-Phenylalanyl-N-(Pyridin-2-Ylmethyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With UBTHR103 | PDB:3SI3 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B03 or .B032 or .B033 or :3B03;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:190 or .H:191 or .H:192 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-N-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2s)-2-[(3-Chloranyl-4-Methoxy-Phenyl)sulfonylamino]-4-[(4-Cyanophenyl)methylamino]-4-Oxidanylidene-Butanoyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With MI330 | PDB:3U9A | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [51] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S33 or .S332 or .S333 or :3S33;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:95 or .H:96 or .H:97A or .H:97 or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:224 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.362
TYR60A
3.602
TRP60D
3.514
ASN95
4.861
TRP96
3.442
GLU97A
3.334
ARG97
4.412
ASN98
3.336
LEU99
3.540
GLU146
3.766
ILE174
3.922
ASP189
3.673
ALA190
3.530
CYS191
3.802
|
|||||
| Ligand Name: 3-{5-[Amino(iminio)methyl]-1H-indol-2-YL}-1,1'-biphenyl-2-olate | Ligand Info | |||||
| Structure Description | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | PDB:1O2G | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [52] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .696 or .6962 or .6963 or :3696;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60D or .H:60F or .H:60H or .H:60A or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:196 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.818
CYS42
2.887
HIS57
1.718
CYS58
2.244
LEU59
4.143
TRP60D
2.015
LYS60F
2.581
PHE60H
3.219
TYR60A
2.682
ASP189
2.184
ALA190
2.398
CYS191
2.730
GLU192
1.950
GLY193
3.624
ASP194
3.860
|
|||||
| Ligand Name: N-(Benzylsulfonyl)-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI332 | PDB:3RMM | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M32 or .M322 or .M323 or :3M32;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.489
TRP60D
3.625
TYR60A
3.711
LEU99
4.210
ILE174
4.571
ASP189
3.663
ALA190
3.493
CYS191
3.820
GLU192
3.749
SER195
3.241
VAL213
3.525
|
|||||
| Ligand Name: (2s)-3-(4-Carbamimidoylphenyl)-2-Hydroxypropanoic Acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND P-AMIDINOPHENYLPYRUVATE AT 1.6 ANGSTROMS RESOLUTION | PDB:1AHT | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [53] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APA or .APA2 or .APA3 or :3APA;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.285
CYS42
4.304
HIS57
2.753
CYS58
4.974
ASP189
2.878
ALA190
3.205
CYS191
2.613
GLU192
3.184
GLY193
2.945
ASP194
3.306
SER195
1.460
|
|||||
| Ligand Name: 3-Cyclohexyl-D-Alanyl-N-(3-Chlorobenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Understanding Thrombin Inhibition | PDB:3DUX | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .64U or .64U2 or .64U3 or :364U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.378
TYR60A
3.431
TRP60D
3.559
GLU97A
3.402
ASN98
3.878
LEU99
4.183
ILE174
4.319
ASP189
3.893
ALA190
3.493
CYS191
3.800
GLU192
4.034
|
|||||
| Ligand Name: 5-Chloro-Thiophene-2-Carboxylic Acid [(S)-2-[2-Difluoromethoxy-3-(2-Oxo-Piperidin-1-Yl)-Benzenesulfonylamino]-3-((S)-3-Dimethylamino-Pyrrolidin-1-Yl)-3-Oxo-Propyl]-Amide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of thrombin in complex with compound D58 | PDB:4LXB | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [54] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7R9 or .7R92 or .7R93 or :37R9;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:94 or .H:96 or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.472
TRP60D
3.009
TYR60A
2.559
TYR94
4.589
TRP96
4.829
GLU97A
3.027
ASN98
3.052
LEU99
2.903
ILE174
2.892
ASP189
2.423
ALA190
3.126
CYS191
3.882
GLU192
3.438
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(1-Methylpyridinium-4-Yl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition by Pyridin Derivatives | PDB:3QTV | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .06P or .06P2 or .06P3 or :306P;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Butanoyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition | PDB:2ZI2 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [11] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .24U or .24U2 or .24U3 or :324U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.461
TRP60D
3.934
TYR60A
3.354
LEU99
3.568
ILE174
4.920
ASP189
2.644
ALA190
3.126
CYS191
4.208
GLU192
4.390
SER195
3.123
VAL213
3.748
|
|||||
| Ligand Name: N-(4-Carbamimidoylbenzyl)-1-(4-Methylpentanoyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition | PDB:2ZIQ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [55] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .26U or .26U2 or .26U3 or :326U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.399
TYR60A
3.349
TRP60D
3.737
GLU97A
3.850
ASN98
3.863
LEU99
3.635
ILE174
4.120
ASP189
2.814
ALA190
3.113
CYS191
4.047
GLU192
4.396
SER195
3.324
|
|||||
| Ligand Name: N-{(1S)-1-{[4-(3-Aminopropyl)piperazin-1-YL]carbonyl}-4-[(diaminomethylene)amino]butyl}-3-(trifluoromethyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Alpha-thrombin complex with sulfated hirudin (residues 54-65) and L- Arginine template inhibitor CS107 | PDB:1W7G | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [56] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MIU or .MIU2 or .MIU3 or :3MIU;style chemicals stick;color identity;select .H:57 or .H:58 or .H:60D or .H:60A or .H:60F or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.072
CYS58
4.795
TRP60D
3.470
TYR60A
3.320
LYS60F
2.814
LEU99
3.456
ILE174
3.682
ASP189
3.598
ALA190
3.222
CYS191
3.661
GLU192
3.389
|
|||||
| Ligand Name: (3Asr,4RS,8asr,8brs)-4-(2-(4-fluorobenzyl)-1,3-dioxodeacahydropyrrolo[3,4-A] pyrrolizin-4-YL)benzamidine | Ligand Info | |||||
| Structure Description | COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR | PDB:1OYT | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [57] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSN or .FSN2 or .FSN3 or :3FSN;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.532
TRP60D
3.459
TYR60A
3.510
LYS60F
4.814
GLU97A
3.163
ASN98
3.155
LEU99
3.670
ILE174
3.820
ASP189
2.778
ALA190
3.032
CYS191
4.561
GLU192
3.931
GLY193
4.674
|
|||||
| Ligand Name: N-(Benzylsulfonyl)glycyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI328 | PDB:3RLW | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S28 or .S282 or .S283 or :3S28;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.485
TYR60A
3.477
TRP60D
3.685
GLU97A
3.475
ASN98
3.951
LEU99
3.817
ILE174
3.750
ASP189
2.745
ALA190
3.143
CYS191
4.059
GLU192
4.170
SER195
3.105
|
|||||
| Ligand Name: (2r)-2-(5-Chloro-2-Thienyl)-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}propene-1-Sulfonamide | Ligand Info | |||||
| Structure Description | Human Thrombin Hirugen Inhibitor complex | PDB:2JH0 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .701 or .7012 or .7013 or :3701;style chemicals stick;color identity;select .D:57 or .D:60D or .D:60A or .D:99 or .D:189 or .D:190 or .D:191 or .D:192 or .D:195 or .D:213 or .D:214 or .D:215 or .D:216 or .D:217 or .D:219 or .D:220 or .D:226 or .D:227 or .D:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Beta-Phenyl-D-Phenylalanyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Bisphenylic Thrombin Inhibitors | PDB:2ZO3 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [10] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .33U or .33U2 or .33U3 or :333U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.596
TYR60A
3.296
TRP60D
3.787
GLU97A
3.438
ASN98
3.768
LEU99
3.663
ILE174
3.605
ASP189
2.714
ALA190
3.055
CYS191
4.065
GLU192
4.396
SER195
3.097
|
|||||
| Ligand Name: (S)-N-(4-Carbamimidoylbenzyl)-1-(3-Cyclohexylpropanoyl)pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Exploring thrombin S3 pocket | PDB:2ZG0 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [58] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .50U or .50U2 or .50U3 or :350U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.489
TYR60A
3.479
TRP60D
4.083
GLU97A
3.034
ASN98
3.337
LEU99
3.908
ILE174
4.486
ASP189
2.721
ALA190
3.145
CYS191
4.170
GLU192
4.347
SER195
3.177
|
|||||
| Ligand Name: 2-{5-[Amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-YL}-6-[(2-methylcyclohexyl)oxy]benzenolate | Ligand Info | |||||
| Structure Description | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | PDB:1O5G | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [59] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CR9 or .CR92 or .CR93 or :3CR9;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60D or .H:60F or .H:60H or .H:60A or .H:60 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:196 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.735
CYS42
3.427
HIS57
2.018
CYS58
2.024
LEU59
3.897
TRP60D
2.111
LYS60F
1.686
PHE60H
2.648
TYR60A
2.410
LEU60
4.745
ASP189
2.080
ALA190
2.583
CYS191
2.990
GLU192
2.637
GLY193
3.674
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(4-Chloro-1-Methylpyridinium-3-Yl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition by Pyridin Derivatives | PDB:3QWC | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .98P or .98P2 or .98P3 or :398P;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Acetyl-3-Cyclohexyl-D-Alanyl-N-(3-Chlorobenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition | PDB:3F68 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [10] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .91U or .91U2 or .91U3 or :391U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.395
TYR60A
3.467
TRP60D
3.990
GLU97A
3.821
ASN98
3.738
LEU99
3.999
ILE174
4.417
ASP189
3.728
ALA190
3.444
CYS191
3.948
GLU192
4.434
|
|||||
| Ligand Name: N-(Benzylsulfonyl)-D-Valyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin in complex with MI341 | PDB:3RMN | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [42] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M41 or .M412 or .M413 or :3M41;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.481
TRP60D
3.348
TYR60A
3.777
LEU99
4.159
GLU146
4.339
ILE174
4.004
ASP189
3.610
ALA190
3.486
CYS191
3.732
GLU192
3.693
SER195
3.248
|
|||||
| Ligand Name: (S)-N-(4-Carbamimidoylbenzyl)-1-(2-(Cyclopentyloxy)ethanoyl)pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Exploring thrombin S3 pocket | PDB:2ZFQ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [60] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .45U or .45U2 or .45U3 or :345U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.388
TYR60A
3.430
TRP60D
3.890
GLU97A
3.722
ASN98
3.728
LEU99
3.698
ILE174
4.335
ASP189
2.683
ALA190
3.173
CYS191
4.075
GLU192
4.300
SER195
2.868
|
|||||
| Ligand Name: 1-[(2r)-2-Aminobutanoyl]-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition | PDB:2ZGX | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .29U or .29U2 or .29U3 or :329U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.433
TRP60D
3.752
TYR60A
3.403
LEU99
3.777
ILE174
3.621
ASP189
2.788
ALA190
3.145
CYS191
4.070
GLU192
4.370
SER195
2.962
VAL213
3.653
|
|||||
| Ligand Name: Eridin-1-yl}pentyl]amino}methaniminium | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE | PDB:1A4W | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [61] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWE or .QWE2 or .QWE3 or :3QWE;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.601
TYR60A
3.406
TRP60D
3.086
LYS60F
2.916
GLU97A
3.623
ASN98
4.809
LEU99
3.602
ILE174
4.268
ASP189
2.934
ALA190
3.322
CYS191
3.720
|
|||||
| Ligand Name: Tri166 (Bifunctional Boronate Inhibitor) | Ligand Info | |||||
| Structure Description | COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG1 | PDB:1A3B | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [62] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETKGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T29 or .T292 or .T293 or :3T29;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.377
HIS57
2.640
TRP60D
3.619
TYR60A
3.408
GLU97A
3.404
ASN98
3.903
LEU99
3.566
ILE174
3.609
ASP189
2.669
ALA190
2.968
CYS191
3.970
GLU192
3.808
GLY193
2.900
|
|||||
| Ligand Name: [(4S)-4-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium | Ligand Info | |||||
| Structure Description | THROMBIN INHIBITOR WITH A RIGID TRIPEPTIDYL ALDEHYDES | PDB:1BA8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [63] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0IT or .0IT2 or .0IT3 or :30IT;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221 or .B:226 or .B:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.284
TYR60A
3.518
TRP60D
3.416
GLU97A
3.565
ASN98
3.956
LEU99
3.636
ILE174
3.492
ASP189
2.916
ALA190
3.361
CYS191
3.769
GLU192
3.729
GLY193
3.097
|
|||||
| Ligand Name: [Phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR | PDB:1QBV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [64] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PPX or .PPX2 or .PPX3 or :3PPX;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.669
TYR60A
3.470
TRP60D
3.832
GLU97A
3.504
ASN98
3.975
LEU99
3.883
ILE174
3.608
ASP189
2.705
ALA190
3.161
CYS191
3.983
GLU192
4.682
SER195
2.985
|
|||||
| Ligand Name: 6-Chloro-1-(2-{[(5-Chloro-1-Benzothien-3-Yl)methyl]amino}ethyl)-3-[(2-Pyridin-2-Ylethyl)amino]-1,4-Dihydropyrazin-2-Ol | Ligand Info | |||||
| Structure Description | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | PDB:2BXT | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [65] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWKG150 QPSVLQVVNL 160 PIVERPVCKD170 STRIRITDNM180 FCAGYKPDEG186C KRGDACEGDS195 GGPFVMKSPF 204A NNRWYQMGIV213 SWGEGCDRDG223 KYGFYTHVFR233 LKKWIQKVID243 QFG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C2D or .C2D2 or .C2D3 or :3C2D;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.429
TYR60A
3.386
TRP60D
3.914
GLU97A
3.298
ASN98
3.798
LEU99
3.727
ILE174
3.640
ASP189
3.319
ALA190
3.095
CYS191
3.919
GLU192
2.752
|
|||||
| Ligand Name: N-(2-{[5-(5-Chlorothiophen-2-Yl)-1,2-Oxazol-3-Yl]methoxy}-6-{3-[(2,3,4,6-Tetra-O-Acetyl-Beta-D-Glucopyranosyl)oxy]propoxy}phenyl)-1-(Propan-2-Yl)piperidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | PDB:6EO9 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [66] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2OJ or .2OJ2 or .2OJ3 or :32OJ;style chemicals stick;color identity;select .H:60A or .H:60D or .H:97A or .H:97 or .H:98 or .H:99 or .H:146 or .H:173 or .H:174 or .H:175 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR60A
3.460
TRP60D
4.224
GLU97A
3.354
ARG97
4.844
ASN98
4.537
LEU99
4.351
GLU146
4.594
ARG173
4.492
ILE174
2.736
ARG175
4.838
ASP189
3.396
ALA190
3.244
CYS191
3.768
|
|||||
| Ligand Name: (S)-N-(4-Carbamimidoylbenzyl)-1-(2-(Cyclohexyloxy)ethanoyl)pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Exploring thrombin S3 pocket | PDB:2ZFR | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [67] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .46U or .46U2 or .46U3 or :346U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:99 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Borolog2 | Ligand Info | |||||
| Structure Description | COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG2 | PDB:1A3E | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [62] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETKGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T16 or .T162 or .T163 or :3T16;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.559
HIS57
2.578
TRP60D
3.678
TYR60A
3.648
GLU97A
3.475
ASN98
4.034
LEU99
3.672
ILE174
4.602
ASP189
4.751
ALA190
3.681
CYS191
3.799
GLU192
3.367
|
|||||
| Ligand Name: Morpholino-diphenylalanine-methoxypropylboronic acid | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG | PDB:1AI8 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [68] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETKGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T42 or .T422 or .T423 or :3T42;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:172 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.641
HIS57
2.639
TRP60D
3.636
TYR60A
3.504
GLU97A
3.516
ASN98
3.750
LEU99
3.595
THR172
4.877
ILE174
3.793
ASP189
3.306
ALA190
3.360
CYS191
3.835
GLU192
3.826
|
|||||
| Ligand Name: (2s)-1-[(2r)-2-[(2-Azanyl-2-Oxidanylidene-Ethyl)amino]-2-Cyclohexyl-Ethanoyl]-N-[(4-Carbamimidoylphenyl)methyl]azetidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with inhibitor | PDB:4BAO | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [69] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETWGQ186 PSVLQVVNLP 196 IVERPVCKDS206 TRIRITDNMF216 CAGYKPDEGK226 RGDACEGDSG236 GPFVMKSPFN 246 NRWYQMGIVS256 WGEGCDRDGK266 YGFYTHVFRL276 KKWIQKVIDQ286 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MVF or .MVF2 or .MVF3 or :3MVF;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:135 or .B:209 or .B:229 or .B:230 or .B:231 or .B:232 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259 or .B:260 or .B:261 or .B:262 or .B:268 or .B:269 or .B:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.284
TYR83
3.362
TRP86
3.128
GLU130
3.946
ASN131
4.351
LEU132
2.850
ASP135
4.930
ILE209
3.592
ASP229
2.610
ALA230
3.151
CYS231
3.777
GLU232
2.859
|
|||||
| Ligand Name: (2s)-N-[(4-Carbamimidoylphenyl)methyl]-1-[(2r)-2-Cyclohexyl-2-[[2-(Methylamino)-2-Oxidanylidene-Ethyl]amino]ethanoyl]azetidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with inhibitor | PDB:4BAN | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [69] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETWGQ186 PSVLQVVNLP 196 IVERPVCKDS206 TRIRITDNMF216 CAGYKPDEGK226 RGDACEGDSG236 GPFVMKSPFN 246 NRWYQMGIVS256 WGEGCDRDGK266 YGFYTHVFRL276 KKWIQKVIDQ286 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M6S or .M6S2 or .M6S3 or :3M6S;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:135 or .B:209 or .B:229 or .B:230 or .B:231 or .B:232 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259 or .B:260 or .B:261 or .B:262 or .B:268 or .B:269 or .B:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.340
TYR83
3.403
TRP86
3.166
GLU130
3.924
ASN131
4.415
LEU132
2.788
ASP135
4.924
ILE209
3.739
ASP229
2.750
ALA230
3.098
CYS231
3.855
GLU232
3.241
|
|||||
| Ligand Name: (2s)-N-[(4-Carbamimidoylphenyl)methyl]-1-[(2r)-2-Cyclohexyl-2-[[2-(Dimethylamino)-2-Oxidanylidene-Ethyl]amino]ethanoyl]azetidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with inhibitor | PDB:4BAM | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [69] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETWGQ186 PSVLQVVNLP 196 IVERPVCKDS206 TRIRITDNMF216 CAGYKPDEGK226 RGDACEGDSG236 GPFVMKSPFN 246 NRWYQMGIVS256 WGEGCDRDGK266 YGFYTHVFRL276 KKWIQKVIDQ286 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MM9 or .MM92 or .MM93 or :3MM9;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:135 or .B:182 or .B:209 or .B:229 or .B:230 or .B:231 or .B:232 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259 or .B:260 or .B:261 or .B:262 or .B:268 or .B:269 or .B:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.340
TYR83
3.370
TRP86
3.222
GLU130
3.789
ASN131
4.330
LEU132
2.849
ASP135
4.926
GLU182
4.945
ILE209
3.688
ASP229
2.803
ALA230
3.130
CYS231
3.547
GLU232
3.877
|
|||||
| Ligand Name: (2s)-N-[(4-Carbamimidoylphenyl)methyl]-1-[(2r)-2-Cyclohexyl-2-[[2-(Ethylamino)-2-Oxidanylidene-Ethyl]amino]ethanoyl]azetidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with inhibitor | PDB:4BAQ | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [69] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETWGQ186 PSVLQVVNLP 196 IVERPVCKDS206 TRIRITDNMF216 CAGYKPDEGK226 RGDACEGDSG236 GPFVMKSPFN 246 NRWYQMGIVS256 WGEGCDRDGK266 YGFYTHVFRL276 KKWIQKVIDQ286 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M4Z or .M4Z2 or .M4Z3 or :3M4Z;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:135 or .B:182 or .B:209 or .B:229 or .B:230 or .B:231 or .B:232 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259 or .B:260 or .B:261 or .B:262 or .B:268 or .B:269 or .B:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.367
TYR83
3.420
TRP86
3.159
GLU130
4.005
ASN131
4.452
LEU132
2.973
ASP135
4.991
GLU182
4.701
ILE209
3.662
ASP229
2.648
ALA230
3.117
CYS231
3.707
GLU232
3.130
|
|||||
| Ligand Name: 4-{[1-Methyl-5-(2-methyl-benzoimidazol-1-ylmethyl)-1H-benzoimidazol-2-ylmethyl]-amino}-benzamidine | Ligand Info | |||||
| Structure Description | THROMBIN INHIBITOR COMPLEX | PDB:1G32 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [70] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R11 or .R112 or .R113 or :3R11;style chemicals stick;color identity;select .B:57 or .B:60D or .B:60A or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221 or .B:226 or .B:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.061
TRP60D
3.494
TYR60A
3.118
GLU97A
3.212
ASN98
3.013
LEU99
3.633
ILE174
3.192
ASP189
2.677
ALA190
2.992
CYS191
3.981
GLU192
4.101
|
|||||
| Ligand Name: Bis(5-amidino-2-benzimidazolyl)methane ketone hydrate | Ligand Info | |||||
| Structure Description | RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES | PDB:1C1W | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP157 SVLQVVNLPI 167 VERPVCKDST177 RIRITDNMFC187 AGYKPDEGKR193 GDACEGDSGG203 PFVMKSPFNN 211 RWYQMGIVSW221 GEGCDRDGKY231 GFYTHVFRLK241 KWIQKVIDQF251 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAH or .BAH2 or .BAH3 or :3BAH;style chemicals stick;color identity;select .H:39 or .H:40 or .H:41 or .H:42 or .H:57 or .H:58 or .H:60D or .H:60F or .H:60A or .H:99 or .H:195 or .H:196 or .H:197 or .H:198 or .H:199 or .H:200 or .H:201 or .H:202 or .H:219 or .H:220 or .H:221 or .H:222 or .H:223 or .H:225 or .H:226 or .H:227 or .H:231 or .H:232 or .H:233 or .H:234; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU39
4.887
LEU40
3.938
LEU41
2.367
CYS42
3.668
HIS57
2.468
CYS58
3.247
TRP60D
2.265
LYS60F
1.771
TYR60A
4.894
LEU99
4.829
ASP195
1.926
ALA196
2.428
CYS197
2.883
GLU198
2.012
GLY199
4.767
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(4-Chloropyridin-2-Yl)methyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Human Thrombin In Complex With UBTHR101 | PDB:3SHC | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [44] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B01 or .B012 or .B013 or :3B01;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.325
TYR60A
3.553
TRP60D
3.545
GLU97A
3.376
ASN98
3.838
LEU99
3.825
ILE174
4.756
ASP189
3.909
ALA190
3.404
CYS191
4.028
GLU192
4.381
|
|||||
| Ligand Name: (2s)-N-(4-Carbamimidoylbenzyl)-1-[(2r)-2-Cyclohexyl-2-{[2-Oxo-2-(Propylamino)ethyl]amino}acetyl]azetidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with inhibitor | PDB:4BAK | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [69] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETWGQ186 PSVLQVVNLP 196 IVERPVCKDS206 TRIRITDNMF216 CAGYKPDEGK226 RGDACEGDSG236 GPFVMKSPFN 246 NRWYQMGIVS256 WGEGCDRDGK266 YGFYTHVFRL276 KKWIQKVIDQ286 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M67 or .M672 or .M673 or :3M67;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:135 or .B:182 or .B:209 or .B:229 or .B:230 or .B:231 or .B:232 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259 or .B:260 or .B:261 or .B:262 or .B:268 or .B:269 or .B:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.228
TYR83
3.339
TRP86
3.211
GLU130
3.825
ASN131
4.241
LEU132
2.839
ASP135
4.968
GLU182
4.498
ILE209
3.650
ASP229
2.800
ALA230
3.080
CYS231
3.670
GLU232
3.378
|
|||||
| Ligand Name: N-(2-{[5-(5-Chlorothiophen-2-Yl)-1,2-Oxazol-3-Yl]methoxy}-6-[3-(Beta-D-Glucopyranosyloxy)propoxy]phenyl)-1-(Propan-2-Yl)piperidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | PDB:6EO8 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [66] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2FN or .2FN2 or .2FN3 or :32FN;style chemicals stick;color identity;select .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:224 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP60D
3.927
TYR60A
3.302
GLU97A
3.602
ASN98
4.331
LEU99
4.227
GLU146
4.093
ILE174
3.675
ASP189
3.299
ALA190
3.310
CYS191
3.787
GLU192
3.552
SER195
4.449
|
|||||
| Ligand Name: (2S,3R)-N-[5-Chloro-2-(2,3-dihydro-1H-tetrazol-1-YL)benzyl]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-1-phenylbutan-2-aminium | Ligand Info | |||||
| Structure Description | thrombin inhibitors | PDB:2C8W | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [71] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7M or .C7M2 or .C7M3 or :3C7M;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:60F or .B:95 or .B:96 or .B:97 or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.060
TYR60A
2.739
TRP60D
2.788
LYS60F
3.675
ASN95
3.417
TRP96
2.793
ARG97
3.849
GLU97A
2.773
ASN98
3.065
LEU99
3.029
ILE174
3.804
ASP189
2.276
ALA190
2.686
|
|||||
| Ligand Name: N-(4-Carbamimidoylbenzyl)-1-(3-Phenylpropanoyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibition | PDB:2ZHQ | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [11] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27U or .27U2 or .27U3 or :327U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.504
TYR60A
3.432
TRP60D
3.958
GLU97A
3.454
ASN98
3.894
LEU99
3.656
ILE174
4.534
ASP189
2.696
ALA190
2.969
CYS191
4.194
GLU192
4.265
SER195
3.150
|
|||||
| Ligand Name: (S)-N-(4-Carbamimidoylbenzyl)-1-(3-Cyclopentylpropanoyl)pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Exploring thrombin S3 pocket | PDB:2ZHF | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [72] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .49U or .49U2 or .49U3 or :349U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.451
TRP60D
3.584
TYR60A
3.756
LEU99
3.452
ASP189
2.615
ALA190
3.123
CYS191
4.331
GLU192
4.461
SER195
3.120
VAL213
3.766
SER214
3.124
|
|||||
| Ligand Name: Bis(5-amidino-benzimidazolyl)methane | Ligand Info | |||||
| Structure Description | RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES | PDB:1C1V | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [13] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP157 SVLQVVNLPI 167 VERPVCKDST177 RIRITDNMFC187 AGYKPDEGKR193 GDACEGDSGG203 PFVMKSPFNN 211 RWYQMGIVSW221 GEGCDRDGKY231 GFYTHVFRLK241 KWIQKVIDQF251 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAB or .BAB2 or .BAB3 or :3BAB;style chemicals stick;color identity;select .H:39 or .H:40 or .H:41 or .H:42 or .H:57 or .H:58 or .H:60D or .H:60F or .H:99 or .H:195 or .H:196 or .H:197 or .H:198 or .H:200 or .H:201 or .H:219 or .H:220 or .H:221 or .H:222 or .H:223 or .H:225 or .H:226 or .H:227 or .H:231 or .H:232 or .H:233 or .H:234; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU39
4.823
LEU40
4.463
LEU41
2.709
CYS42
3.675
HIS57
2.412
CYS58
3.307
TRP60D
2.921
LYS60F
1.811
LEU99
4.906
ASP195
1.880
ALA196
2.414
CYS197
2.956
GLU198
2.415
ASP200
4.100
|
|||||
| Ligand Name: 2-(6-Chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluoro-6-pyridinyl)methyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Thrombin in Complex with L-378,622 | PDB:1MU6 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [73] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CDA or .CDA2 or .CDA3 or :3CDA;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226 or .B:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.315
TYR60A
3.613
TRP60D
3.836
GLU97A
3.410
ASN98
3.726
LEU99
3.682
ILE174
3.839
ASP189
3.814
ALA190
3.388
CYS191
3.333
GLU192
3.266
|
|||||
| Ligand Name: 1-Ethoxycarbonyl-d-phe-pro-2(4-aminobutyl)hydrazine | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP | PDB:1AE8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [74] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AZL or .AZL2 or .AZL3 or :3AZL;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.485
TYR60A
3.699
TRP60D
3.959
GLU97A
3.683
ASN98
3.965
LEU99
3.642
GLU146
4.329
ILE174
3.634
ASP189
3.026
ALA190
2.802
CYS191
3.528
|
|||||
| Ligand Name: 2-(6-Chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluorophenyl)methyl]acetamide | Ligand Info | |||||
| Structure Description | Thrombin-Hirugen-L405,426 | PDB:1MUE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [75] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CDD or .CDD2 or .CDD3 or :3CDD;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226 or .B:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.300
TYR60A
3.617
TRP60D
3.971
GLU97A
3.699
ASN98
3.911
LEU99
3.811
ILE174
3.834
ASP189
3.715
ALA190
3.445
CYS191
3.835
GLU192
3.827
|
|||||
| Ligand Name: 2-(6-Chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluoro-3-methyl-6-pyridinyl)methyl]acetamide | Ligand Info | |||||
| Structure Description | thrombin-hirugen_l-378,650 | PDB:1MU8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [73] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CDB or .CDB2 or .CDB3 or :3CDB;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.404
TYR60A
3.647
TRP60D
3.868
GLU97A
3.370
ASN98
3.820
LEU99
3.665
ILE174
3.904
ASP189
3.663
ALA190
3.325
CYS191
3.788
GLU192
4.340
|
|||||
| Ligand Name: 2-[N'-(4-Amino-butyl)-hydrazinocarbonyl]-pyrrolidine-1-carboxylic acid benzyl ester | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP | PDB:1AFE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [74] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALZ or .ALZ2 or .ALZ3 or :3ALZ;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Carbamimidoyl-2-[2-hydroxy-6-(4-hydroxy-phenyl)-indan-1-YL]-hexanoic acid | Ligand Info | |||||
| Structure Description | Novel Covalent Active Site Thrombin Inhibitors | PDB:1QJ1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [20] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184 KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .166 or .1662 or .1663 or :3166;style chemicals stick;color identity;select .B:41 or .B:42 or .B:57 or .B:58 or .B:60F or .B:60D or .B:60A or .B:99 or .B:148 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:225 or .B:226 or .B:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.752
CYS42
4.071
HIS57
3.175
CYS58
4.843
LYS60F
4.117
TRP60D
3.481
TYR60A
4.102
LEU99
3.724
TRP148
2.842
ILE174
3.713
ASP189
3.073
ALA190
2.989
CYS191
3.420
GLU192
3.361
|
|||||
| Ligand Name: Chlorodysinosin | Ligand Info | |||||
| Structure Description | Thrombin in complex with inhibitor | PDB:2GDE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [76] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SN3 or .SN32 or .SN33 or :3SN3;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.630
TYR60A
3.311
TRP60D
3.415
LEU99
4.198
GLU146
4.991
ILE174
3.654
ASP189
2.433
ALA190
3.211
CYS191
3.682
GLU192
3.925
SER195
3.290
VAL213
3.858
|
|||||
| Ligand Name: N,N-Dimethylcarbamoyl-alpha-azalysine | Ligand Info | |||||
| Structure Description | ALPHA-THROMBIN (HIRUGEN) COMPLEXED WITH NA-(N,N-DIMETHYLCARBAMOYL)-ALPHA-AZALYSINE | PDB:1UMA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [77] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IN2 or .IN22 or .IN23 or :3IN2;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60A or .H:60D or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:219 or .H:220 or .H:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.911
HIS57
2.595
TYR60A
3.253
TRP60D
3.750
LYS60F
3.538
GLU97A
4.029
ASN98
4.054
LEU99
4.177
ILE174
3.731
ASP189
3.054
ALA190
2.867
|
|||||
| Ligand Name: N-Allyl-5-amidinoaminooxy-propyloxy-3-chloro-N-cyclopentylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | PDB:1T4V | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [78] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKEGQPS188 VLQVVNLPIV 198 ERPVCKDSTR208 IRITDNMFCA218 GYKPDEGKRG228 DACEGDSGGP238 FVMKSPFNNR 248 WYQMGIVSWG258 EGCDRDGKYG268 FYTHVFRLKK278 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .14A or .14A2 or .14A3 or :314A;style chemicals stick;color identity;select .H:79 or .H:83 or .H:86 or .H:88 or .H:130 or .H:131 or .H:132 or .H:209 or .H:229 or .H:230 or .H:231 or .H:232 or .H:233 or .H:234 or .H:235 or .H:255 or .H:256 or .H:257 or .H:258 or .H:259 or .H:260 or .H:261 or .H:262 or .H:268 or .H:269; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.329
TYR83
3.739
TRP86
3.817
LYS88
4.912
GLU130
3.667
ASN131
4.014
LEU132
3.910
ILE209
3.672
ASP229
2.541
ALA230
3.275
CYS231
3.573
GLU232
4.118
GLY233
4.788
|
|||||
| Ligand Name: TDP-4815 free base | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | PDB:1T4U | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [78] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKEGQPS188 VLQVVNLPIV 198 ERPVCKDSTR208 IRITDNMFCA218 GYKPDEGKRG228 DACEGDSGGP238 FVMKSPFNNR 248 WYQMGIVSWG258 EGCDRDGKYG268 FYTHVFRLKK278 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .81A or .81A2 or .81A3 or :381A;style chemicals stick;color identity;select .H:79 or .H:83 or .H:86 or .H:130 or .H:131 or .H:132 or .H:209 or .H:229 or .H:230 or .H:231 or .H:232 or .H:233 or .H:234 or .H:235 or .H:255 or .H:256 or .H:257 or .H:258 or .H:259 or .H:260 or .H:261 or .H:262 or .H:267 or .H:268 or .H:269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.130
TYR83
3.855
TRP86
3.981
GLU130
3.009
ASN131
3.926
LEU132
3.598
ILE209
3.840
ASP229
2.609
ALA230
3.360
CYS231
3.177
GLU232
3.395
GLY233
3.796
ASP234
3.448
|
|||||
| Ligand Name: [(1-{2[(4-Carbamimidoyl-phenylamino)-methyl]-1-methyl-1H-benzoimidazol-5-YL}-cyclopropyl)-pyridin-2-YL-methyleneaminooxy]-acetic acid ethyl ester | Ligand Info | |||||
| Structure Description | THROMBIN INHIBITOR COMPLEX | PDB:1G30 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [70] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T87 or .T872 or .T873 or :3T87;style chemicals stick;color identity;select .B:57 or .B:60D or .B:60A or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221 or .B:226 or .B:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.118
TRP60D
3.545
TYR60A
3.157
GLU97A
3.322
ASN98
3.141
LEU99
3.640
ILE174
3.381
ASP189
2.799
ALA190
3.046
CYS191
3.823
GLU192
4.018
|
|||||
| Ligand Name: [Dehydroxy-n-methyl-tyrosyl-prolinyl]-[4,4,5,5,5-pentafluoro-3-oxy-1-[3-indolyl]-pent-2-yl]amine | Ligand Info | |||||
| Structure Description | COMPLEX OF THROMBIN WITH AND INHIBITOR CONTAINING A NOVEL P1 MOIETY | PDB:1AD8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [79] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75A YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MDL or .MDL2 or .MDL3 or :3MDL;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60A or .H:60D or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.390
CYS42
3.042
HIS57
3.056
CYS58
4.000
TYR60A
3.622
TRP60D
3.741
LYS60F
3.532
GLU97A
3.450
ASN98
3.969
LEU99
4.010
ILE174
3.529
ASP189
3.565
ALA190
3.584
CYS191
3.596
GLU192
3.607
|
|||||
| Ligand Name: N-Cycloheptylglycyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Exploring thrombin S3 pocket | PDB:2ZHW | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [80] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .12U or .12U2 or .12U3 or :312U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (1s,7s)-7-Amino-7-Benzyl-N-[(1s)-4-Carbamimidamido-1-{(1s)-1-Hydroxy-2-Oxo-2-[(2-Phenylethyl)amino]ethyl}butyl]-8-Oxohexahydro-1h-Pyrazolo[1,2-A]pyridazine-1-Carboxamide | Ligand Info | |||||
| Structure Description | HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN | PDB:1A5G | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [81] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .00L or .00L2 or .00L3 or :300L;style chemicals stick;color identity;select .H:40 or .H:41 or .H:42 or .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:143 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU40
3.668
LEU41
2.731
CYS42
4.624
HIS57
2.691
TRP60D
3.383
TYR60A
3.502
LYS60F
4.056
GLU97A
3.429
ASN98
4.099
LEU99
3.933
ASN143
4.732
ILE174
3.821
ASP189
2.598
ALA190
3.434
CYS191
3.646
|
|||||
| Ligand Name: 2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH 5-AMIDINOINDOLE-4-BENZYLPIPERIDINE INHIBITOR | PDB:1D4P | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [82] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP193 SVLQVVNLPI 203 VERPVCKDST213 RIRITDNMFC223 AGYKPDEGKR233 GDACEGDSGG243 PFVMKSPFNN 253 RWYQMGIVSW263 GEGCDRDGKY273 GFYTHVFRLK283 KWIQKVIDQF293 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BPP or .BPP2 or .BPP3 or :3BPP;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:215 or .B:235 or .B:236 or .B:237 or .B:238 or .B:241 or .B:261 or .B:262 or .B:263 or .B:264 or .B:265 or .B:266 or .B:267 or .B:268 or .B:274 or .B:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.976
TYR83
3.580
TRP86
3.669
GLU130
3.568
ASN131
3.795
LEU132
3.716
ILE215
4.136
ASP235
2.734
ALA236
3.152
CYS237
3.972
GLU238
4.411
|
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| Ligand Name: [[[(4s,5s)-4-[[(3s,6s,8ar)-6-Azanyl-5-Oxo-6-(Phenylmethyl)-1,2,3,7,8,8a-Hexahydroindolizin-3-Yl]carbonylamino]-5-(1,3-Benzothiazol-2-Yl)-5-Hydroxy-Pentyl]amino]-Azanyl-Methylidene]azanium | Ligand Info | |||||
| Structure Description | HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN | PDB:1B5G | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [81] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ZE or .0ZE2 or .0ZE3 or :30ZE;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60D or .H:60A or .H:60F or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.917
CYS42
4.313
HIS57
2.702
CYS58
4.454
TRP60D
3.320
TYR60A
3.648
LYS60F
3.855
LEU99
4.035
ILE174
4.966
ASP189
2.610
ALA190
3.445
CYS191
3.645
GLU192
3.616
|
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| Ligand Name: (5S)-2-[2-(4-bromophenyl)sulfonylethyl]-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide | Ligand Info | |||||
| Structure Description | SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | PDB:1C4U | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [33] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IH1 or .IH12 or .IH13 or :3IH1;style chemicals stick;color identity;select .2:57 or .2:60A or .2:60D or .2:96 or .2:97A or .2:98 or .2:99 or .2:174 or .2:189 or .2:190 or .2:191 or .2:192 or .2:195 or .2:213 or .2:214 or .2:215 or .2:216 or .2:217 or .2:219 or .2:220 or .2:221 or .2:226 or .2:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.815
TYR60A
2.966
TRP60D
3.678
TRP96
4.144
GLU97A
3.218
ASN98
3.882
LEU99
3.116
ILE174
3.623
ASP189
2.570
ALA190
3.225
CYS191
3.822
GLU192
4.175
|
|||||
| Ligand Name: 2-{(3s)-3-[(Benzylsulfonyl)amino]-2-Oxopiperidin-1-Yl}-N-{(2s)-1-[(3r)-1-Carbamimidoylpiperidin-3-Yl]-3-Oxopropan-2-Yl}acetamide | Ligand Info | |||||
| Structure Description | THROMBIN INHIBITORS WITH RIGID TRIPEPTIDYL ALDEHYDES | PDB:1BB0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [63] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KPQELLCGAS45 LISDRWVLTA55 AHCLLYPPWD60E KNFTENDLLV 66 RIGKHSRTRY76 ERNIEKISML85 EKIYIHPRYN95 WRENLDRDIA104 LMKLKKPVAF 114 SDYIHPVCLP124 DRETAASLLQ131 AGYKGRVTGW141 GNLKEGQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0IV or .0IV2 or .0IV3 or :30IV;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:225 or .B:226 or .B:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.556
TYR60A
3.537
TRP60D
3.583
GLU97A
3.686
ASN98
4.133
LEU99
3.445
ILE174
3.602
ASP189
2.898
ALA190
3.874
CYS191
3.615
GLU192
3.785
GLY193
3.019
|
|||||
| Ligand Name: 2-{(3s)-3-[(Benzylsulfonyl)amino]-2-Oxopiperidin-1-Yl}-N-{(2s)-1-[(3s)-1-Carbamimidoylpiperidin-3-Yl]-3-Oxopropan-2-Yl}acetamide | Ligand Info | |||||
| Structure Description | Thrombin inhibitors with rigid tripeptidyl aldehydes | PDB:1CA8 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [63] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KPQELLCGAS45 LISDRWVLTA55 AHCLLYPPWD60E KNFTENDLLV 66 RIGKHSRTRY76 ERNIEKISML85 EKIYIHPRYN95 WRENLDRDIA104 LMKLKKPVAF 114 SDYIHPVCLP124 DRETAASLLQ131 AGYKGRVTGW141 GNLKETQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0KV or .0KV2 or .0KV3 or :30KV;style chemicals stick;color identity;select .B:42 or .B:57 or .B:60A or .B:60D or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221 or .B:225 or .B:226 or .B:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.763
HIS57
3.051
TYR60A
3.539
TRP60D
3.717
GLU97A
3.666
ASN98
4.075
LEU99
3.739
ILE174
3.656
ASP189
2.755
ALA190
3.804
CYS191
3.684
GLU192
3.769
GLY193
4.152
|
|||||
| Ligand Name: 3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN APLHA-THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 3 | PDB:1D3P | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [83] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP193 SVLQVVNLPI 203 VERPVCKDST213 RIRITDNMFC223 AGYKPDEGKR233 GDACEGDSGG243 PFVMKSPFNN 253 RWYQMGIVSW263 GEGCDRDGKY273 GFYTHVFRLK283 KWIQKVIDQF293 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BT3 or .BT32 or .BT33 or :3BT3;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:215 or .B:235 or .B:236 or .B:237 or .B:238 or .B:239 or .B:241 or .B:261 or .B:262 or .B:263 or .B:264 or .B:266 or .B:267 or .B:273 or .B:274 or .B:275 or .B:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.688
TYR83
3.551
TRP86
3.659
GLU130
3.615
ASN131
3.708
LEU132
3.732
ILE215
3.928
ASP235
2.752
ALA236
3.366
CYS237
3.866
GLU238
3.574
GLY239
4.735
|
|||||
| Ligand Name: 4-(5-Benzenesulfonylamino-1-methyl-1H-benzoimidazol-2-ylmethyl)-benzamidine | Ligand Info | |||||
| Structure Description | Thrombin inhibitor complex | PDB:1KTT | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [84] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C02 or .C022 or .C023 or :3C02;style chemicals stick;color identity;select .B:57 or .B:60D or .B:60A or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221 or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.984
TRP60D
3.618
TYR60A
3.444
GLU97A
3.189
ASN98
3.147
LEU99
3.658
ILE174
3.730
ASP189
2.520
ALA190
2.754
CYS191
4.031
GLU192
4.536
SER195
4.091
|
|||||
| Ligand Name: D-Phenylalanyl-N-[(1s)-4-{[(Z)-Amino(Imino)methyl]amino}-1-(Chloroacetyl)butyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | Crystal structure of human meizothrombin desF1 | PDB:3E6P | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [85] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFK or .DFK2 or .DFK3 or :3DFK;style chemicals stick;color identity;select .H:42 or .H:57 or .H:58 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.534
HIS57
1.328
CYS58
4.456
TYR60A
3.575
TRP60D
3.732
GLU97A
3.787
ASN98
3.958
LEU99
3.699
ILE174
3.589
ASP189
2.851
ALA190
3.017
CYS191
3.812
GLU192
3.846
|
|||||
| Ligand Name: N-Cyclooctylglycyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Exploring thrombin S3 pocket | PDB:2ZHE | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [86] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13U or .13U2 or .13U3 or :313U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.622
TRP60D
3.643
TYR60A
3.298
GLU97A
3.273
ASN98
3.774
LEU99
3.807
ILE174
3.591
ASP189
2.779
ALA190
2.773
CYS191
3.968
GLU192
4.383
SER195
3.324
|
|||||
| Ligand Name: N-[2-({[amino(Imino)methyl]amino}oxy)ethyl]-2-{6-Chloro-3-[(2,2-Difluoro-2-Phenylethyl)amino]-2-Fluorophenyl}acetamide | Ligand Info | |||||
| Structure Description | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | PDB:2R2M | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [87] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKEGQPS188 VLQVVNLPIV 198 ERPVCKDSTR208 IRITDNMFCA218 GYKPDEGKRG228 DACEGDSGGP238 FVMKSPFNNR 248 WYQMGIVSWG258 EGCDRDGKYG268 FYTHVFRLKK278 WIQKVIDQF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I50 or .I502 or .I503 or :3I50;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:209 or .B:229 or .B:230 or .B:231 or .B:232 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259 or .B:260 or .B:261 or .B:262 or .B:268 or .B:269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.465
TYR83
3.490
TRP86
3.785
GLU130
3.395
ASN131
3.866
LEU132
3.812
ILE209
3.902
ASP229
2.753
ALA230
3.097
CYS231
3.548
GLU232
4.063
|
|||||
| Ligand Name: Phenylmethylenecarboxy-(methyleneamino-formyl-diphenylmethyl)methy-pro-boroval | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL | PDB:1AIX | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [68] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETKGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T19 or .T192 or .T193 or :3T19;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:172 or .H:174 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1s,7s)-7-Amino-N-[(2r,3s)-7-Amino-1-(Cyclohexylamino)-2-Hydroxy-1-Oxoheptan-3-Yl]-7-Benzyl-8-Oxohexahydro-1h-Pyrazolo[1,2-A]pyridazine-1-Carboxamide | Ligand Info | |||||
| Structure Description | THROMBIN COMPLEXED WITH HIRUGEN AND A BETA-STRAND MIMETIC INHIBITOR | PDB:1A46 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [81] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .00K or .00K2 or .00K3 or :300K;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.126
CYS42
4.646
HIS57
2.734
TRP60D
3.638
TYR60A
3.618
LYS60F
4.678
GLU97A
3.641
ASN98
4.247
LEU99
3.791
ILE174
4.075
ASP189
3.097
ALA190
3.018
|
|||||
| Ligand Name: 3-Chlorobenzylamine | Ligand Info | |||||
| Structure Description | thrombin inhibitors | PDB:2C8Z | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [71] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C2A or .C2A2 or .C2A3 or :3C2A;style chemicals stick;color identity;select .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{(2R,3S)-3-[(3-Chlorobenzyl)amino]-2-hydroxy-4-phenylbutyl}-4-methoxy-2,3,6-trimethylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | thrombin inhibitors | PDB:2C8X | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [71] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C5M or .C5M2 or .C5M3 or :3C5M;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:60F or .B:95 or .B:96 or .B:97 or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.218
TYR60A
3.290
TRP60D
3.336
LYS60F
4.573
ASN95
4.838
TRP96
3.440
ARG97
4.866
GLU97A
3.567
ASN98
3.700
LEU99
3.492
ILE174
3.927
ASP189
3.340
ALA190
3.168
|
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| Ligand Name: (2-{2-[(5-Carbamimidoyl-1-methyl-1H-pyrrol-3-ylmethyl)-carbamoyl]-pyrrol-1-YL}-1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid | Ligand Info | |||||
| Structure Description | D-Phe-Pro-Arg-Type Thrombin Inhibitor | PDB:1NZQ | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [19] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .162 or .1622 or .1623 or :3162;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.507
TYR60A
3.524
TRP60D
3.625
GLU97A
3.457
ASN98
3.936
LEU99
3.929
ILE174
4.423
ASP189
2.916
ALA190
3.125
CYS191
4.123
GLU192
3.121
|
|||||
| Ligand Name: 4-Sulfomethyl-L-phenylalanine | Ligand Info | |||||
| Structure Description | D-Phe-Pro-Arg-Type Thrombin Inhibitor | PDB:1NZQ | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [19] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SMF or .SMF2 or .SMF3 or :3SMF;style chemicals stick;color identity;select .H:36 or .H:65 or .H:76 or .H:80 or .H:81 or .H:82 or .H:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[2-(Carbamimidamidooxy)ethyl]-2-{6-Cyano-3-[(2,2-Difluoro-2-Pyridin-2-Ylethyl)amino]-2-Fluorophenyl}acetamide | Ligand Info | |||||
| Structure Description | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors | PDB:3C27 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [88] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKEGQPS188 VLQVVNLPIV 198 ERPVCKDSTR208 IRITDNMFCA218 GYKPDEGKRG228 DACEGDSGGP238 FVMKSPFNNR 248 WYQMGIVSWG258 EGCDRDGKYG268 FYTHVFRLKK278 WIQKVIDQF
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DKK or .DKK2 or .DKK3 or :3DKK;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:209 or .B:229 or .B:230 or .B:231 or .B:232 or .B:235 or .B:255 or .B:256 or .B:257 or .B:258 or .B:259 or .B:260 or .B:261 or .B:262 or .B:268 or .B:269; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.366
TYR83
3.355
TRP86
3.736
GLU130
3.517
ASN131
3.729
LEU132
3.836
ILE209
3.785
ASP229
2.734
ALA230
3.371
CYS231
3.657
GLU232
4.349
|
|||||
| Ligand Name: 3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole | Ligand Info | |||||
| Structure Description | Active site thrombin inhibitors | PDB:1WBG | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [18] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCRDDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L03 or .L032 or .L033 or :3L03;style chemicals stick;color identity;select .B:60D or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-Carbamimidoyl-2-[2-hydroxy-5-(3-methoxy-phenyl)-indan-1-YL]-hexanoic acid | Ligand Info | |||||
| Structure Description | Novel Covalent Active Site Thrombin Inhibitors | PDB:1QJ6 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184 KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFGE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .167 or .1672 or .1673 or :3167;style chemicals stick;color identity;select .B:42 or .B:57 or .B:60D or .B:60F or .B:97A or .B:98 or .B:99 or .B:148 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221A or .B:226 or .B:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.952
HIS57
3.434
TRP60D
3.835
LYS60F
4.769
GLU97A
3.988
ASN98
3.640
LEU99
4.306
TRP148
3.194
ILE174
4.094
ASP189
2.889
ALA190
3.494
CYS191
3.641
GLU192
3.725
|
|||||
| Ligand Name: 6-Carbamimidoyl-2-[5-(3-diethylcarbamoyl-phenyl)-2-hydroxy-indan-1-YL]-hexanoic acid | Ligand Info | |||||
| Structure Description | Novel Covalent Active Site Thrombin Inhibitors | PDB:1QJ7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184 KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFGE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GR1 or .GR12 or .GR13 or :3GR1;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:60F or .B:96 or .B:97A or .B:97 or .B:98 or .B:99 or .B:148 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221A or .B:226 or .B:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.209
TYR60A
3.138
TRP60D
3.905
LYS60F
4.594
TRP96
3.623
GLU97A
2.965
ARG97
3.912
ASN98
3.383
LEU99
3.824
TRP148
3.229
ILE174
3.725
ASP189
3.138
ALA190
3.344
CYS191
3.459
|
|||||
| Ligand Name: N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | thrombin inhibitors | PDB:2C93 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [71] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C4M or .C4M2 or .C4M3 or :3C4M;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:60F or .B:95 or .B:96 or .B:97 or .B:97A or .B:98 or .B:99 or .B:174 or .B:191 or .B:192 or .B:195 or .B:214 or .B:215 or .B:216 or .B:217; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]naphthalene-2-sulfonamide | Ligand Info | |||||
| Structure Description | thrombin inhibitors | PDB:2C8Y | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [71] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C3M or .C3M2 or .C3M3 or :3C3M;style chemicals stick;color identity;select .B:57 or .B:60D or .B:60A or .B:96 or .B:97A or .B:98 or .B:99 or .B:174 or .B:191 or .B:192 or .B:195 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: R3-Acetoxy-17-(1-formyl-5-methyl-3-oxo-hex-4-enyl)-12,16-dihydroxy-14-hydroxymethyl-4,10,13-trimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene-4-carboxylic acid idopyranosyl ester | Ligand Info | |||||
| Structure Description | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | PDB:1AWF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [89] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184 KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GR4 or .GR42 or .GR43 or :3GR4;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60A or .H:60D or .H:60F or .H:99 or .H:148 or .H:149 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.819
HIS57
2.849
TYR60A
3.317
TRP60D
3.364
LYS60F
4.940
LEU99
3.998
TRP148
2.867
THR149
3.838
ASP189
3.393
ALA190
3.362
CYS191
3.135
GLU192
3.410
GLY193
2.823
|
|||||
| Ligand Name: Zolo[1,2-a]pyridazine-1-carboxamide | Ligand Info | |||||
| Structure Description | THROMBIN COMPLEXED WITH A BETA-MIMETIC THIAZOLE-CONTAINING INHIBITOR | PDB:1A61 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [81] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .00N or .00N2 or .00N3 or :300N;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.667
CYS42
4.381
HIS57
2.654
CYS58
4.932
TRP60D
3.499
TYR60A
3.640
LYS60F
3.188
GLU97A
3.586
ASN98
3.975
LEU99
3.738
ILE174
4.176
ASP189
2.241
ALA190
3.543
CYS191
3.769
GLU192
3.826
|
|||||
| Ligand Name: {(2s)-1-[n-(Tert-Butoxycarbonyl)glycyl]pyrrolidin-2-Yl}methyl (3-Chlorophenyl)acetate | Ligand Info | |||||
| Structure Description | KNOBLE Inhibitor | PDB:3EGK | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [90] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEQPSV154 LQVVNLPIVE 164 RPVCKDSTRI174 RITDNMFCAG184 YKPDEGKRGD189 ACEGDSGGPF199 VMKSPFNNRW 207 YQMGIVSWGE217 GCDRDGKYGF227 YTHVFRLKKW237 IQKVIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M18 or .M182 or .M183 or :3M18;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.353
TRP60D
3.546
TYR60A
3.244
GLU97A
4.089
ASN98
4.675
LEU99
3.311
ILE174
3.297
ASP189
3.341
ALA190
3.177
CYS191
3.699
GLU192
4.159
|
|||||
| Ligand Name: 2-(5-Chloro-2-Thienyl)-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}ethanesulfonamide | Ligand Info | |||||
| Structure Description | Human Thrombin Hirugen Inhibitor complex | PDB:2JH6 | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [3] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .894 or .8942 or .8943 or :3894;style chemicals stick;color identity;select .D:57 or .D:60D or .D:60A or .D:60F or .D:99 or .D:189 or .D:190 or .D:191 or .D:192 or .D:195 or .D:213 or .D:214 or .D:215 or .D:216 or .D:217 or .D:219 or .D:220 or .D:226 or .D:227 or .D:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(4-chlorophenyl)-1H-tetrazole | Ligand Info | |||||
| Structure Description | thrombin inhibitors | PDB:2C90 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [71] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C1M or .C1M2 or .C1M3 or :3C1M;style chemicals stick;color identity;select .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:225 or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(2r)-2-Aminobutanoyl]-N-(3-Chlorobenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin Inibition | PDB:2ZFP | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [10] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19U or .19U2 or .19U3 or :319U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(2s)-3-[4-(2-Aminoethyl)piperidin-1-Yl]-2-{[(2',4'-Dichlorobiphenyl-3-Yl)sulfonyl]amino}-3-Oxopropyl]benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with 3-amidinophenylalanine inhibitor | PDB:4E7R | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [91] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0NW or .0NW2 or .0NW3 or :30NW;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.400
TRP60D
3.811
TYR60A
3.702
LYS60F
4.660
GLU97A
4.337
ASN98
3.206
LEU99
3.530
ILE174
4.062
ASP189
2.991
ALA190
3.178
CYS191
3.803
GLU192
3.092
|
|||||
| Ligand Name: AC-(D)Phe-pro-boro-N-butyl-amidino-glycine-OH | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN COMPLEXED WITH AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH | PDB:1LHE | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [17] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DI3 or .DI32 or .DI33 or :3DI3;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.670
HIS57
2.507
TRP60D
3.925
TYR60A
3.524
GLU97A
3.350
ASN98
3.699
LEU99
3.657
ILE174
3.312
ASP189
2.623
ALA190
3.449
CYS191
3.670
GLU192
3.612
GLY193
3.249
|
|||||
| Ligand Name: 1-(N(sup alpha)-Dansyl-L-arginyl)-4-ethylpiperidine | Ligand Info | |||||
| Structure Description | ACTIVE SITE MIMETIC INHIBITION OF THROMBIN | PDB:1FPC | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [92] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ZI or .0ZI2 or .0ZI3 or :30ZI;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.482
TRP60D
3.726
TYR60A
3.436
LYS60F
3.369
GLU97A
3.576
ASN98
4.199
LEU99
3.356
ILE174
4.508
ASP189
3.284
ALA190
3.526
CYS191
3.151
|
|||||
| Ligand Name: D-Phenylalanyl-N-{(1s)-1-[(S)-1,3-Benzothiazol-2-Yl(Hydroxy)methyl]-4-Carbamimidamidobutyl}-L-Prolinamide | Ligand Info | |||||
| Structure Description | HUMAN THROMBIN WITH ACTIVE SITE N-METHYL-D PHENYLALANYL-N-[5-(AMINOIMINOMETHYL)AMINO]-1-{{BENZOTHIAZOLYL)CARBONYL] BUTYL]-L-PROLINAMIDE TRIFLUROACETATE AND EXOSITE-HIRUGEN | PDB:1TBZ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [61] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 E |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .00Q or .00Q2 or .00Q3 or :300Q;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60A or .H:60D or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.782
CYS42
4.178
HIS57
2.600
CYS58
4.312
TYR60A
3.576
TRP60D
3.697
LYS60F
3.503
GLU97A
3.499
ASN98
3.970
LEU99
3.991
ILE174
4.583
ASP189
2.529
ALA190
3.445
CYS191
3.628
GLU192
3.298
|
|||||
| Ligand Name: L-Alpha-Glutamyl-N-{(1s)-4-{[amino(Iminio)methyl]amino}-1-[(1s)-2-Chloro-1-Hydroxyethyl]butyl}glycinamide | Ligand Info | |||||
| Structure Description | Crystal structure of the thrombin-thrombomodulin complex | PDB:1DX5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [93] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFIENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GJ or .0GJ2 or .0GJ3 or :30GJ;style chemicals stick;color identity;select .M:42 or .M:57 or .M:58 or .M:99 or .M:148 or .M:174 or .M:189 or .M:190 or .M:191 or .M:192 or .M:193 or .M:194 or .M:195 or .M:213 or .M:214 or .M:215 or .M:216 or .M:217 or .M:219 or .M:220 or .M:221 or .M:226 or .M:227 or .M:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.241
HIS57
1.460
CYS58
4.064
LEU99
3.453
TRP148
3.596
ILE174
4.580
ASP189
2.693
ALA190
3.199
CYS191
4.032
GLU192
4.243
GLY193
3.344
ASP194
3.933
|
|||||
| Ligand Name: 21S-Argatroban | Ligand Info | |||||
| Structure Description | Structure of thrombin mutant S195a bound to the active site inhibitor argatroban | PDB:4HFP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [94] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDAGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .15U or .15U2 or .15U3 or :315U;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:60F or .B:97A or .B:98 or .B:99 or .B:149A or .B:149B or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.395
TYR60A
3.621
TRP60D
3.528
LYS60F
3.696
GLU97A
3.775
ASN98
4.150
LEU99
3.962
ALA149A
3.703
ASN149B
3.507
ILE174
3.837
ASP189
2.803
ALA190
3.017
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Dabigatran ethyl ester | Ligand Info | |||||
| Structure Description | Thrombin Inhibitor Complex | PDB:1KTS | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [84] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C24 or .C242 or .C243 or :3C24;style chemicals stick;color identity;select .B:57 or .B:60D or .B:60A or .B:97A or .B:98 or .B:99 or .B:172 or .B:173 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221 or .B:225 or .B:226 or .B:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.633
TRP60D
3.390
TYR60A
3.185
GLU97A
3.556
ASN98
3.492
LEU99
3.748
THR172
2.768
ARG173
3.861
ILE174
3.157
ASP189
2.632
ALA190
2.898
CYS191
3.898
GLU192
4.158
|
|||||
| Ligand Name: N-(3-Chlorobenzyl)-1-(4-Methylpentanoyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Understanding Thrombin Inhibition | PDB:3DT0 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [95] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .16U or .16U2 or .16U3 or :316U;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.500
TYR60A
3.900
TRP60D
3.397
GLU97A
4.998
ASN98
4.895
LEU99
3.765
ILE174
4.543
ASP189
4.129
ALA190
3.742
CYS191
4.107
GLU192
4.294
|
|||||
| Ligand Name: N-(Carboxymethyl)-3-cyclohexyl-D-alanyl-N-({5-[(E)-amino(imino)methyl]thien-2-YL}methyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | Orally active thrombin inhibitors | PDB:2FES | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [96] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3SP or .3SP2 or .3SP3 or :33SP;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.422
TYR60A
3.332
TRP60D
3.670
GLU97A
3.513
ASN98
3.920
LEU99
3.953
ILE174
4.148
ASP189
2.665
ALA190
3.285
CYS191
4.151
GLU192
4.142
SER195
3.117
|
|||||
| Ligand Name: (2-{2-[(5-Carbamimidoyl-1-methyl-1H-pyrrol-2-ylmethyl)-carbamoyl]-pyrrol-1-YL}-1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid | Ligand Info | |||||
| Structure Description | Human Thrombin complexed with a d-Phe-Pro-Arg-type Inhibitor and a C-terminal Hirudin derived exo-site inhibitor | PDB:1O0D | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [19] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .163 or .1632 or .1633 or :3163;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.423
TYR60A
3.461
TRP60D
3.494
GLU97A
3.881
ASN98
4.169
LEU99
3.918
ILE174
4.371
ASP189
2.937
ALA190
2.982
CYS191
3.585
GLU192
3.392
|
|||||
| Ligand Name: N-(Carboxymethyl)-3-cyclohexyl-D-alanyl-N-({4-[(E)-amino(imino)methyl]-1,3-thiazol-2-YL}methyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | orally active thrombin inhibitors | PDB:2FEQ | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [96] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .34P or .34P2 or .34P3 or :334P;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.683
TYR60A
3.513
TRP60D
3.696
GLU97A
3.514
ASN98
4.106
LEU99
4.149
ILE174
4.266
ASP189
2.657
ALA190
3.230
CYS191
4.113
GLU192
4.364
|
|||||
| Ligand Name: N-(Carboxymethyl)-3-Cyclohexyl-D-Alanyl-N-({6-[amino(Imino)methyl]pyridin-3-Yl}methyl)-N~2~-Methyl-L-Alaninamide | Ligand Info | |||||
| Structure Description | Orally Active Thrombin Inhibitors in Complex with Thrombin Inh12 | PDB:2A2X | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [97] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NA9 or .NA92 or .NA93 or :3NA9;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.727
TRP60D
3.549
TYR60A
3.611
GLU97A
4.083
ASN98
4.003
LEU99
3.768
ILE174
4.197
ASP189
2.698
ALA190
3.443
CYS191
4.194
GLU192
4.176
SER195
3.175
|
|||||
| Ligand Name: N-[(1r)-2-[(1-{[({6-[amino(Imino)methyl]pyridin-3-Yl}methyl)amino]carbonyl}cyclopentyl)amino]-1-(Cyclohexylmethyl)-2-Oxoethyl]glycine | Ligand Info | |||||
| Structure Description | orally active thrombin inhibitors in complex with thrombin and an exosite decapeptide | PDB:2ANK | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [97] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N12 or .N122 or .N123 or :3N12;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.871
TYR60A
3.672
TRP60D
3.611
GLU97A
3.668
ASN98
3.917
LEU99
3.394
ILE174
4.299
ASP189
2.590
ALA190
3.500
CYS191
4.120
GLU192
4.067
SER195
3.047
VAL213
3.804
|
|||||
| Ligand Name: Methyl N-(4-Carbamimidamidobutanoyl)-L-Phenylalanyl-L-Allothreonyl-L-Phenylalaninate | Ligand Info | |||||
| Structure Description | STRUCTURE OF A RETRO-BINDING PEPTIDE INHIBITOR COMPLEXED WITH HUMAN ALPHA-THROMBIN | PDB:1HDT | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [98] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0E7 or .0E72 or .0E73 or :30E7;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.536
TYR60A
3.071
TRP60D
3.653
GLU97A
4.101
ASN98
4.405
LEU99
4.016
ILE174
4.217
ASP189
2.947
ALA190
3.355
CYS191
3.518
GLU192
3.383
|
|||||
| Ligand Name: S-(R*,R*)]-4-[Aminoiminomethyl)amino]-N-[[1-[3-hydroxy-2-[(2-naphthalenylsulfonyl)amino]-1-oxopropyl]-2-pyrrolidinyl] methyl]butanamide | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-4-[(AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY-2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE (BMS-186282) | PDB:1BMM | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [99] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BM2 or .BM22 or .BM23 or :3BM2;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.586
TRP60D
3.054
TYR60A
3.587
GLU97A
3.598
ASN98
3.778
LEU99
3.468
ILE174
4.067
ASP189
3.115
ALA190
3.681
CYS191
4.043
GLU192
3.148
|
|||||
| Ligand Name: 2-(2,2-Diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4] triazolo[1,2-a]pyridazine-5-carboxylic acid [4-(2-amino-3h-imidazol-4-yl)-cyclohexyl]-amide | Ligand Info | |||||
| Structure Description | SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS | PDB:1C4Y | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [33] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A GQPSVLQVVN 159 LPIVERPVCK169 DSTRIRITDN179 MFCAGYKPDE186B GKRGDACEGD194 SGGPFVMKSP 204 FNNRWYQMGI212 VSWGEGCDRD222 GKYGFYTHVF232 RLKKWIQKVI242 DQFG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IH3 or .IH32 or .IH33 or :3IH3;style chemicals stick;color identity;select .2:57 or .2:60D or .2:60A or .2:60F or .2:96 or .2:97A or .2:98 or .2:99 or .2:172 or .2:173 or .2:174 or .2:189 or .2:190 or .2:191 or .2:192 or .2:195 or .2:213 or .2:214 or .2:215 or .2:216 or .2:217 or .2:219 or .2:220 or .2:226 or .2:227 or .2:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.474
TRP60D
3.319
TYR60A
3.343
LYS60F
4.072
TRP96
4.316
GLU97A
3.540
ASN98
3.934
LEU99
3.673
THR172
4.435
ARG173
3.261
ILE174
2.909
ASP189
2.875
ALA190
2.981
|
|||||
| Ligand Name: 4-[2-[[(6R)-6-amino-2-methylpiperidin-3-yl]methylamino]ethyl]-5-chloro-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1,3-dihydropyrazin-3-ol | Ligand Info | |||||
| Structure Description | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | PDB:2BXU | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [65] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWKG150 QPSVLQVVNL 160 PIVERPVCKD170 STRIRITDNM180 FCAGYKPDEG186C KRGDACEGDS195 GGPFVMKSPF 204A NNRWYQMGIV213 SWGEGCDRDG223 KYGFYTHVFR233 LKKWIQKVID243 QFG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C1D or .C1D2 or .C1D3 or :3C1D;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.272
TYR60A
3.155
TRP60D
3.666
GLU97A
3.290
ASN98
3.747
LEU99
4.002
ILE174
3.807
ASP189
2.622
ALA190
3.323
CYS191
4.001
GLU192
2.615
|
|||||
| Ligand Name: [S-(R*,R*)]-1-(Aminoiminomethyl)-N-[[1-[N-[(2-naphthalenylsulfonyl)-L-seryl]-3-pyrrolidinyl]methyl]-3-piperidenecarboxamide | Ligand Info | |||||
| Structure Description | HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090) | PDB:1BMN | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [99] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BM9 or .BM92 or .BM93 or :3BM9;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:96 or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [[Cyclohexanesulfonyl-glycyl]-3[pyridin-4-YL-aminomethyl]alanyl]piperidine | Ligand Info | |||||
| Structure Description | BOVINE THROMBIN--BM51.1011 COMPLEX | PDB:1UVS | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [100] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRRY76 ERNIEKISML85 EKIYIHPRYN95 WRNLDRDIAL105 MKLKPVAFSD 116 YIHPVCLPDR126 TAASLLQAGY134 KGRVTGWGNL144 KETPSVLQVV158 NLPIVERPVC 168 KDSTRIRITD178 NMFCAGYKPD186A EGKRGDACEG193 DSGGPFVMKS203 PFNNRWYQMG 211 IVSWGEGCDR221A DGKYGFYTHV231 FRLKKWIQKV241 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I11 or .I112 or .I113 or :3I11;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:60F or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.857
TYR60A
3.614
TRP60D
3.422
LYS60F
4.935
ASN98
4.125
LEU99
3.338
ILE174
3.806
ASP189
2.247
ALA190
1.897
CYS191
3.647
GLU192
3.713
GLY193
4.447
|
|||||
| Ligand Name: 3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophene | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 2 | PDB:1D3Q | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [83] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP193 SVLQVVNLPI 203 VERPVCKDST213 RIRITDNMFC223 AGYKPDEGKR233 GDACEGDSGG243 PFVMKSPFNN 253 RWYQMGIVSW263 GEGCDRDGKY273 GFYTHVFRLK283 KWIQKVIDQF293 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BT2 or .BT22 or .BT23 or :3BT2;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:215 or .B:235 or .B:236 or .B:237 or .B:238 or .B:239 or .B:241 or .B:261 or .B:262 or .B:263 or .B:264 or .B:266 or .B:267 or .B:274 or .B:275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.868
TYR83
3.478
TRP86
3.474
GLU130
3.435
ASN131
3.168
LEU132
3.543
ILE215
3.439
ASP235
3.615
ALA236
3.637
CYS237
3.544
GLU238
3.276
|
|||||
| Ligand Name: 1-[n-(Naphthalen-2-Ylsulfonyl)glycyl-4-Carbamimidoyl-D-Phenylalanyl]piperidine | Ligand Info | |||||
| Structure Description | CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS | PDB:1DWD | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [101] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MID or .MID2 or .MID3 or :3MID;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:60F or .H:96 or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.196
TYR60A
3.744
TRP60D
3.787
LYS60F
4.797
TRP96
4.985
GLU97A
3.739
ASN98
3.642
LEU99
3.604
ILE174
3.130
ASP189
2.496
ALA190
3.347
CYS191
4.058
GLU192
3.987
|
|||||
| Ligand Name: 3-Acetoxy-17-(1-formyl-5-methyl-3-oxo-hex-4-enyl)-16-hydroxy-4,10,13,14-tetramethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-4-carboxylic acid | Ligand Info | |||||
| Structure Description | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | PDB:1AWH | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [89] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184 KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFGE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GR3 or .GR32 or .GR33 or :3GR3;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:60F or .B:99 or .B:148 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:226 or .B:227 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.034
TYR60A
3.647
TRP60D
3.749
LYS60F
3.738
LEU99
4.023
TRP148
3.993
ILE174
4.469
ASP189
4.084
ALA190
3.297
CYS191
3.285
GLU192
3.322
GLY193
2.588
|
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| Ligand Name: Amino{[(4s)-5-[(2r,4r)-2-Carboxy-4-Methylpiperidin-1-Yl]-4-({[(3r)-3-Methyl-1,2,3,4-Tetrahydroquinolin-8-Yl]sulfonyl}amino)-5-Oxopentyl]amino}methaniminium | Ligand Info | |||||
| Structure Description | CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS | PDB:1DWC | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [101] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MIT or .MIT2 or .MIT3 or :3MIT;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.449
TYR60A
3.334
TRP60D
3.719
LYS60F
4.415
GLU97A
4.566
ASN98
4.478
LEU99
4.009
ILE174
3.505
ASP189
2.927
ALA190
3.553
CYS191
3.864
|
|||||
| Ligand Name: {2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-3-yl}-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-methanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 1 | PDB:1D3T | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [83] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP193 SVLQVVNLPI 203 VERPVCKDST213 RIRITDNMFC223 AGYKPDEGKR233 GDACEGDSGG243 PFVMKSPFNN 253 RWYQMGIVSW263 GEGCDRDGKY273 GFYTHVFRLK283 KWIQKVIDQF293 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BT1 or .BT12 or .BT13 or :3BT1;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:215 or .B:235 or .B:236 or .B:237 or .B:238 or .B:241 or .B:261 or .B:262 or .B:263 or .B:264 or .B:266 or .B:267 or .B:274; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2,3,4,6-Tetra-O-sulfonato-alpha-D-glucopyranose | Ligand Info | |||||
| Structure Description | ANTITHROMBIN-ANHYDROTHROMBIN-HEPARIN TERNARY COMPLEX STRUCTURE | PDB:1SR5 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [102] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQ
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GU4 or .GU42 or .GU43 or :3GU4;style chemicals stick;color identity;select .C:130 or .C:132 or .C:162 or .C:163 or .C:164 or .C:165 or .C:178 or .C:181 or .C:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(5-Chloro-Benzo[b]thiophen-3-Ylmethyl)-2-[6-Chloro-Oxo-3-(2-Pyridin-2-Yl-Ethylamino)-2h-Pyrazin-1-Yl]-Acetamide | Ligand Info | |||||
| Structure Description | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | PDB:2BVX | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [65] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWKG150 QPSVLQVVNL 160 PIVERPVCKD170 STRIRITDNM180 FCAGYKPDEG186C KRGDACEGDS195 GGPFVMKSPF 204A NNRWYQMGIV213 SWGEGCDRDG223 KYGFYTHVFR233 LKKWIQKVID243 QFG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5CB or .5CB2 or .5CB3 or :35CB;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.328
TYR60A
3.246
TRP60D
3.792
GLU97A
3.660
ASN98
3.664
LEU99
3.730
ILE174
3.412
ASP189
3.636
ALA190
3.506
CYS191
3.477
GLU192
3.128
GLY193
4.802
|
|||||
| Ligand Name: 3-Chlorobenzamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with 3-chloro-benzamide | PDB:5AFY | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WCE or .WCE2 or .WCE3 or :3WCE;style chemicals stick;color identity;select .H:57 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: D-Phenylalanyl-N-(2,5-Dichlorobenzyl)-L-Prolinamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide | PDB:4UDW | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N6L or .N6L2 or .N6L3 or :3N6L;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.501
TRP60D
3.090
TYR60A
3.559
GLU97A
3.428
ASN98
3.140
LEU99
3.090
ILE174
2.977
ASP189
3.727
ALA190
2.952
CYS191
3.109
GLU192
3.580
|
|||||
| Ligand Name: 4-methoxy-N-pyridin-2-ylbenzamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide | PDB:5AF9 | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SJR or .SJR2 or .SJR3 or :3SJR;style chemicals stick;color identity;select .H:146 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ((4-Chlorophenyl)sulfamoyl))dimethylamine | Ligand Info | |||||
| Structure Description | Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine | PDB:5AHG | ||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y4L or .Y4L2 or .Y4L3 or :3Y4L;style chemicals stick;color identity;select .H:60D or .H:146 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP60D
4.440
GLU146
4.929
ASP189
3.189
ALA190
2.853
CYS191
2.888
GLU192
2.630
GLY193
4.238
ASP194
4.890
SER195
4.182
VAL213
2.647
|
|||||
| Ligand Name: (2s)-1-[(2r)-5-Carbamimidamido-2-[(Phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-Chloranyl-2-(Hydroxymethyl)phenyl]methyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin Inhibitor | PDB:5A2M | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [103] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WX5 or .WX52 or .WX53 or :3WX5;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:146 or .H:172 or .H:173 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.497
TRP60D
3.198
TYR60A
3.672
LEU99
3.135
GLU146
3.178
THR172
3.953
ARG173
4.227
ILE174
2.501
ASP189
3.603
ALA190
2.847
CYS191
3.495
GLU192
3.012
|
|||||
| Ligand Name: (2s)-N-[(4-Carbamimidoylphenyl)methyl]-1-[(2r)-3-Phenyl-2-[(Phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine | PDB:4UFD | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [104] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S49 or .S492 or .S493 or :3S49;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:143 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.501
TRP60D
3.658
TYR60A
3.443
GLU97A
3.407
ASN98
3.869
LEU99
3.810
ASN143
4.896
GLU146
4.422
ILE174
3.677
ASP189
2.827
ALA190
3.140
CYS191
4.152
GLU192
3.615
|
|||||
| Ligand Name: N-(Benzylsulfonyl)-D-Phenylalanyl-N-(4-Carbamimidoylbenzyl)glycinamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | PDB:5AFZ | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [26] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UET or .UET2 or .UET3 or :3UET;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.655
TYR60A
3.780
TRP60D
3.521
GLU97A
3.404
ASN98
3.756
LEU99
3.674
GLU146
4.058
ILE174
4.366
ASP189
2.819
ALA190
3.146
CYS191
4.206
GLU192
3.923
|
|||||
| Ligand Name: (2r)-2-(Benzylsulfonylamino)-N-(2-((4-Carbamimidoylphenyl)methylamino)-2-Oxo-Ethyl)-N-Methyl-3-Phenyl-Propanamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide | PDB:4UFF | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [104] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6V2 or .6V22 or .6V23 or :36V2;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.526
TRP60D
3.459
TYR60A
3.652
GLU97A
3.366
ASN98
3.739
LEU99
3.635
GLU146
4.174
ILE174
3.640
ASP189
2.812
ALA190
3.124
CYS191
4.241
GLU192
3.597
|
|||||
| Ligand Name: (2r)-N-[(2s)-1-[(4-Carbamimidoylphenyl)methylamino]-1-Oxidanylidene-Propan-2-Yl]-3-Phenyl-2-[(Phenylmethyl)sulfonylamino]propanamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide | PDB:4UFE | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [104] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3ZD or .3ZD2 or .3ZD3 or :33ZD;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:221A or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.606
TRP60D
3.305
TYR60A
3.635
GLU97A
3.340
ASN98
3.737
LEU99
3.794
GLU146
4.235
ILE174
3.783
ASP189
2.821
ALA190
3.188
CYS191
4.287
GLU192
3.340
SER195
2.982
|
|||||
| Ligand Name: (2s)-N-[(4-Carbamimidoylphenyl)methyl]-2-[methyl-[(2r)-3-Phenyl-2-[(Phenylmethyl)sulfonylamino]propanoyl]amino]butanamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane | PDB:4UFG | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [104] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D6J or .D6J2 or .D6J3 or :3D6J;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.275
TYR60A
3.729
TRP60D
3.177
GLU97A
3.408
ASN98
3.871
LEU99
3.721
GLU146
4.201
ILE174
3.581
ASP189
2.821
ALA190
3.126
CYS191
4.361
GLU192
3.044
SER195
3.090
|
|||||
| Ligand Name: 2-(2-Hydroxy-biphenyl)-1h-benzoimidazole-5-carboxamidine | Ligand Info | |||||
| Structure Description | SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN | PDB:1GJ5 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [105] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .130 or .1302 or .1303 or :3130;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60D or .H:60F or .H:60H or .H:60A or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:196 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
2.868
CYS42
2.931
HIS57
1.678
CYS58
2.399
LEU59
4.253
TRP60D
1.854
LYS60F
2.601
PHE60H
3.532
TYR60A
2.706
ASP189
2.119
ALA190
2.336
CYS191
2.789
GLU192
1.987
GLY193
3.593
ASP194
3.749
|
|||||
| Ligand Name: 6-Chloro-2-(2-hydroxy-biphenyl-3-YL)-1H-indole-5-carboxamidine | Ligand Info | |||||
| Structure Description | SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN | PDB:1GJ4 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [105] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .132 or .1322 or .1323 or :3132;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:59 or .H:60D or .H:60F or .H:60H or .H:60A or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:196 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
3.252
CYS42
2.785
HIS57
1.738
CYS58
2.328
LEU59
4.530
TRP60D
2.065
LYS60F
1.749
PHE60H
3.826
TYR60A
3.248
ASP189
1.971
ALA190
2.733
CYS191
2.799
GLU192
2.157
GLY193
3.617
ASP194
4.736
|
|||||
| Ligand Name: N-(Benzylsulfonyl)-3-cyclohexylalanyl-N-(2-amino-1,3-benzothiazol-6-YL)prolinamide | Ligand Info | |||||
| Structure Description | Novel Non-Covalent Thrombin Inhibitors Incorporating P1 4,5,6,7-Tetrahydrobenzothiazole Arginine Side Chain Mimetics | PDB:1SB1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [106] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEGQPS153 VLQVVNLPIV 163 ERPVCKDSTR173 IRITDNMFCA183 GYKPDEGKRG188 DACEGDSGGP198 FVMKSPFNNR 206 WYQMGIVSWG216 EGCDRDGKYG226 FYTHVFRLKK236 WIQKVIDQFG246 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .165 or .1652 or .1653 or :3165;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:225 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.058
TRP60D
3.552
TYR60A
3.445
GLU97A
3.125
ASN98
3.466
LEU99
4.257
GLU146
4.473
ILE174
3.222
ASP189
2.715
ALA190
3.274
CYS191
3.891
GLU192
3.973
|
|||||
| Ligand Name: 4-(1r,3as,4r,8as,8br)-[1-Difluoromethyl-2-(4-Fluorobenzyl)-3-Oxodecahydropyrrolo[3,4-A]pyrrolizin-4-Yl]benzamidine | Ligand Info | |||||
| Structure Description | Complex of Recombinant Human Thrombin with a Designed Inhibitor | PDB:2CN0 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [107] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F25 or .F252 or .F253 or :3F25;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:58 or .H:60D or .H:60A or .H:60F or .H:96 or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.963
CYS42
4.884
HIS57
2.559
CYS58
4.896
TRP60D
2.449
TYR60A
2.464
LYS60F
3.837
TRP96
4.670
GLU97A
3.168
ASN98
2.550
LEU99
2.501
ILE174
2.942
ASP189
1.855
ALA190
2.734
CYS191
3.799
GLU192
2.492
|
|||||
| Ligand Name: 4-[(1R,3AS,4R,8AS,8BR)-2-(4-Chlorobenzyl)-1-isopropyl-3-oxodecahydropyrrolo[3,4-A]pyrrolizin-4-YL]benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Complex of recombinant human thrombin with an inhibitor | PDB:2CF8 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [108] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ESH or .ESH2 or .ESH3 or :3ESH;style chemicals stick;color identity;select .H:41 or .H:42 or .H:57 or .H:60D or .H:60F or .H:60A or .H:94 or .H:96 or .H:97A or .H:98 or .H:99 or .H:102 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU41
4.729
CYS42
4.872
HIS57
2.176
TRP60D
2.425
LYS60F
3.898
TYR60A
2.649
TYR94
4.831
TRP96
4.976
GLU97A
3.222
ASN98
2.848
LEU99
2.217
ASP102
4.771
ILE174
2.803
ASP189
1.832
ALA190
2.736
CYS191
3.628
|
|||||
| Ligand Name: 2-(2-Hydroxy-phenyl)-1h-benzoimidazole-5-carboxamidine | Ligand Info | |||||
| Structure Description | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | PDB:1GHX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [109] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BMZ or .BMZ2 or .BMZ3 or :3BMZ;style chemicals stick;color identity;select .H:57 or .H:58 or .H:60D or .H:60F or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:196 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:221A or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
1.652
CYS58
4.692
TRP60D
1.999
LYS60F
2.642
ASP189
1.985
ALA190
2.143
CYS191
2.899
GLU192
2.636
GLY193
3.666
ASP194
3.737
SER195
1.187
GLY196
4.832
VAL213
2.013
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-Chloro-Thiophene-2-Carboxylic Acid [(S)-2-[2-Chloro-5-Fluoro-3-(2-Oxo-Piperidin-1-Yl)-Benzenesulfonylamino]-3-(4-Methyl-Piperazin-1-Yl)-3-Oxo-Propyl]-Amide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375) | PDB:4LOY | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [54] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6XS or .6XS2 or .6XS3 or :36XS;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.534
TRP60D
3.426
TYR60A
3.480
GLU97A
3.841
ASN98
4.044
LEU99
3.765
ILE174
3.675
ASP189
3.309
ALA190
3.543
CYS191
3.962
GLU192
4.060
|
|||||
| Ligand Name: (1R,3AS,4R,8AS,8BR)-4-{5-(Phenyl[1,3]dioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxo-octahydro-pyrrolo[3,4-C]pyrrol-1-YL}-benzamidine | Ligand Info | |||||
| Structure Description | Thrombin Inhibitor Complex | PDB:1YPJ | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [110] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UIB or .UIB2 or .UIB3 or :3UIB;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:96 or .H:97A or .H:97 or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.652
TRP60D
3.609
TYR60A
3.260
LYS60F
4.865
TRP96
4.218
GLU97A
3.180
ARG97
4.667
ASN98
3.147
LEU99
3.768
ILE174
3.722
ASP189
2.647
ALA190
3.368
CYS191
4.438
GLU192
3.306
|
|||||
| Ligand Name: [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine | Ligand Info | |||||
| Structure Description | Thrombin Inhibitor Complex | PDB:1YPK | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [110] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CCR or .CCR2 or .CCR3 or :3CCR;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:95 or .H:96 or .H:97A or .H:97 or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.359
TRP60D
3.442
TYR60A
3.498
LYS60F
4.347
ASN95
4.995
TRP96
3.553
GLU97A
3.452
ARG97
4.738
ASN98
3.843
LEU99
3.439
ILE174
3.930
ASP189
2.762
ALA190
3.138
CYS191
3.948
|
|||||
| Ligand Name: (2r)-({4-[amino(Imino)methyl]phenyl}amino){3-[3-(Dimethylamino)-2,2-Dimethylpropoxy]-5-Ethylphenyl}acetic Acid | Ligand Info | |||||
| Structure Description | Thrombin with 3-cycle no F | PDB:2V3H | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [111] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I25 or .I252 or .I253 or :3I25;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-[(4-Carbamimidoylphenyl)amino]{3-[3-(Dimethylamino)-2,2-Dimethylpropoxy]-5-Ethyl-2-Fluorophenyl}ethanoic Acid | Ligand Info | |||||
| Structure Description | Thrombin with 3-cycle with F | PDB:2V3O | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [111] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I26 or .I262 or .I263 or :3I26;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.523
TRP60D
3.490
TYR60A
3.480
LYS60F
3.689
GLU97A
3.382
ASN98
4.139
LEU99
3.753
ILE174
4.301
ASP189
2.869
ALA190
3.002
CYS191
4.343
GLU192
3.919
GLY193
4.368
|
|||||
| Ligand Name: 4-[(1R,3AS,4R,8AS,8BR)-1-Isopropyl-2-(4-methoxybenzyl)-3-oxodecahydropyrrolo[3,4-A]pyrrolizin-4-YL]benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Complex of recombinant human thrombin with an inhibitor | PDB:2CF9 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [108] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .348 or .3482 or .3483 or :3348;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60F or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.675
TRP60D
3.729
LYS60F
4.907
TYR60A
3.583
GLU97A
4.592
ASN98
3.201
LEU99
3.339
ILE174
3.721
ASP189
2.812
ALA190
3.117
CYS191
4.598
GLU192
3.737
|
|||||
| Ligand Name: (1R,3AS,4R,8AS,8BR)-4-(2-Benzo[1,3]dioxol-5-YL-1-cyclopropyl-3-oxo-decahydro-pyrrolo[3,4-A]pyrrolizin-4-YL)-benzamidine | Ligand Info | |||||
| Structure Description | Thrombin Inhibitor Complex | PDB:1YPG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [110] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETKGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 F |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UIR or .UIR2 or .UIR3 or :3UIR;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:96 or .H:97A or .H:97 or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.582
TRP60D
4.048
TYR60A
3.550
LYS60F
4.865
TRP96
4.554
GLU97A
2.786
ARG97
4.997
ASN98
3.166
LEU99
3.571
ILE174
4.267
ASP189
2.697
ALA190
3.328
CYS191
4.523
|
|||||
| Ligand Name: (S)-N-(4-Carbamimidoylbenzyl)-1-(2-(Cyclohexylamino)ethanoyl)pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Human thrombin-in complex with UB-THR11 | PDB:3BIV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [112] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .11U or .11U2 or .11U3 or :311U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:99 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,3AS,4R,8AS,8BR)-4-(2-Benzo[1,3]dioxol-5-ylmethyl-1-ethyl-3-oxo-decahydro-pyrrolo[3,4-A]pyrrolizin-4-YL)-benzamidine | Ligand Info | |||||
| Structure Description | Thrombin Inhibitor Complex | PDB:1YPE | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [110] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UIP or .UIP2 or .UIP3 or :3UIP;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:96 or .H:97A or .H:97 or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.652
TRP60D
4.036
TYR60A
3.113
LYS60F
4.954
TRP96
4.066
GLU97A
2.971
ARG97
4.551
ASN98
3.152
LEU99
3.648
ILE174
4.352
ASP189
2.705
ALA190
3.283
CYS191
4.581
GLU192
3.571
|
|||||
| Ligand Name: 1-Guanidino-4-(N-nitro-benzoylamino-L-leucyl-L-prolylamino)butane | Ligand Info | |||||
| Structure Description | X-ray crystal structure of thrombin inhibited by synthetic cyanopeptide analogue RA-1014 | PDB:1YPM | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [113] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RA4 or .RA42 or .RA43 or :3RA4;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:146 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.426
TYR60A
3.290
TRP60D
3.568
GLU97A
4.169
ASN98
3.701
LEU99
3.704
GLU146
4.090
ILE174
3.610
ASP189
2.621
ALA190
3.238
CYS191
4.054
GLU192
4.444
SER195
3.263
|
|||||
| Ligand Name: 1-Guanidino-4-(N-phenylmethanesulfonyl-L-leucyl-L-prolylamino)butane | Ligand Info | |||||
| Structure Description | X-ray crystal structure of thrombin inhibited by synthetic cyanopeptide analogue RA-1008 | PDB:1YPL | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [113] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RA8 or .RA82 or .RA83 or :3RA8;style chemicals stick;color identity;select .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.235
TYR60A
3.391
TRP60D
3.685
GLU97A
3.575
ASN98
4.126
LEU99
3.636
ILE174
3.576
ASP189
2.516
ALA190
3.255
CYS191
4.224
GLU192
4.753
SER195
2.798
|
|||||
| Ligand Name: 2-(2-Oxo-1,2-dihydro-pyridin-3-yl)-1h-benzoimidazole-5-carboxamidine | Ligand Info | |||||
| Structure Description | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | PDB:1GHV | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [109] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .120 or .1202 or .1203 or :3120;style chemicals stick;color identity;select .H:57 or .H:58 or .H:60D or .H:60F or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:196 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
1.803
CYS58
4.883
TRP60D
2.182
LYS60F
2.410
ASP189
2.045
ALA190
2.491
CYS191
2.847
GLU192
2.609
GLY193
4.247
ASP194
4.273
SER195
1.759
GLY196
4.855
|
|||||
| Ligand Name: 2-(3-Hydroxy-pyridin-2-yl)-1h-benzoimidazole-5-carboxamidine | Ligand Info | |||||
| Structure Description | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | PDB:1GHY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [109] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .121 or .1212 or .1213 or :3121;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:60F or .H:99 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
2.805
TRP60D
2.682
TYR60A
2.919
LYS60F
2.846
LEU99
3.735
ASP189
2.029
ALA190
2.213
CYS191
3.015
GLU192
2.646
GLY193
3.984
ASP194
3.444
SER195
2.460
|
|||||
| Ligand Name: 3-(3-Bromo-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZOTHIOPHENE INHIBITOR 4 | PDB:1D3D | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [83] |
| PDB Sequence |
IVEGSDAEIG
46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKETGQP193 SVLQVVNLPI 203 VERPVCKDST213 RIRITDNMFC223 AGYKPDEGKR233 GDACEGDSGG243 PFVMKSPFNN 253 RWYQMGIVSW263 GEGCDRDGKY273 GFYTHVFRLK283 KWIQKVIDQF293 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BZT or .BZT2 or .BZT3 or :3BZT;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .B:215 or .B:235 or .B:236 or .B:237 or .B:238 or .B:239 or .B:241 or .B:261 or .B:262 or .B:263 or .B:264 or .B:266 or .B:267 or .B:274 or .B:275 or .B:276; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79
3.768
TYR83
3.547
TRP86
3.583
GLU130
4.255
ASN131
4.536
LEU132
3.772
ILE215
3.858
ASP235
2.549
ALA236
3.448
CYS237
3.561
GLU238
3.309
|
|||||
| Ligand Name: (S)-N-(4-Carbamimidoylbenzyl)-1-(2-(Cyclopentylamino)ethanoyl)pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Human thrombin-in complex with UB-THR10 | PDB:3BIU | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [112] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10U or .10U2 or .10U3 or :310U;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:225 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.287
TRP60D
3.949
TYR60A
3.238
GLU97A
3.848
ASN98
3.799
LEU99
3.299
ILE174
4.192
ASP189
2.573
ALA190
3.096
CYS191
4.265
GLU192
4.433
SER195
3.141
|
|||||
| Ligand Name: 2-((R)-1-((S)-2-(N-(6-Carbamimidoylpyridin-3-YL)methylcarbamoyl)-2H-pyrrol-1(5H)-YL)-3-cyclohexyl-1-oxopropan-2-ylamino)acetic acid | Ligand Info | |||||
| Structure Description | Ternary complex of an orally active thrombin inhibitor with human thrombin and a c-terminal hirudin derived exo-sit inhibitor | PDB:2ANM | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [97] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CDO or .CDO2 or .CDO3 or :3CDO;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60A or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:225 or .H:226 or .H:227 or .H:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.612
TRP60D
3.852
TYR60A
3.522
GLU97A
3.607
ASN98
3.828
LEU99
3.725
ILE174
4.250
ASP189
2.562
ALA190
3.230
CYS191
4.069
GLU192
3.993
SER195
3.103
|
|||||
| Ligand Name: (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-Piperidin-3-Ylmethyl)-Carbamoyl]-2-(Naphthalene-2-Sulfonylamino)-Propionyl]-4-Methyl-Piperidine-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Human thrombin - inhibitor complex | PDB:4AYY | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [28] |
| PDB Sequence |
IVEGSDAEIG
10 MSPWQVMLFR20 KSPQELLCGA30 SLISDRWVLT40 AAHCLLYPPW50 DKNFTENDLL 60 VRIGKHSRTR70 YERNIEKISM80 LEKIYIHPRY90 NWRENLDRDI100 ALMKLKKPVA 110 FSDYIHPVCL120 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA150 NVGKGQPSVL 160 QVVNLPIVER170 PVCKDSTRIR180 ITDNMFCAGY190 KPDEGKRGDA200 CEGDSGGPFV 210 MKSPFNNRWY220 QMGIVSWGEG230 CDRDGKYGFY240 THVFRLKKWI250 QKVIDQF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MX or .9MX2 or .9MX3 or :39MX;style chemicals stick;color identity;select .B:43 or .B:47 or .B:50 or .B:92 or .B:94 or .B:95 or .B:96 or .B:179 or .B:199 or .B:200 or .B:201 or .B:202 or .B:205 or .B:225 or .B:226 or .B:227 or .B:228 or .B:229 or .B:230 or .B:231 or .B:238 or .B:239 or .B:240; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS43
3.431
TYR47
3.078
TRP50
3.420
TRP92
4.014
GLU94
4.012
ASN95
4.013
LEU96
3.461
ILE179
3.706
ASP199
2.803
ALA200
3.651
CYS201
3.747
GLU202
3.929
|
|||||
| Ligand Name: (R)-N-((S)-1-Carbamimidoyl-Piperidin-3-Ylmethyl)-2-(Naphthalene-2-Sulfonylamino)-3-Phenyl-Propionamide | Ligand Info | |||||
| Structure Description | Human thrombin - inhibitor complex | PDB:4AZ2 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [28] |
| PDB Sequence |
IVEGSDAEIG
10 MSPWQVMLFR20 KSPQELLCGA30 SLISDRWVLT40 AAHCLLYPPW50 DKNFTENDLL 60 VRIGKHSRTR70 YERNIEKISM80 LEKIYIHPRY90 NWRENLDRDI100 ALMKLKKPVA 110 FSDYIHPVCL120 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA150 NVGKGQPSVL 160 QVVNLPIVER170 PVCKDSTRIR180 ITDNMFCAGY190 KPDEGKRGDA200 CEGDSGGPFV 210 MKSPFNNRWY220 QMGIVSWGEG230 CDRDGKYGFY240 THVFRLKKWI250 QKVIDQF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MU or .9MU2 or .9MU3 or :39MU;style chemicals stick;color identity;select .B:43 or .B:47 or .B:50 or .B:92 or .B:94 or .B:95 or .B:96 or .B:179 or .B:199 or .B:200 or .B:201 or .B:202 or .B:205 or .B:225 or .B:226 or .B:227 or .B:228 or .B:229 or .B:230 or .B:231 or .B:232 or .B:238 or .B:239 or .B:240; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS43
3.558
TYR47
3.779
TRP50
4.043
TRP92
4.459
GLU94
3.784
ASN95
4.283
LEU96
3.811
ILE179
4.235
ASP199
2.619
ALA200
3.560
CYS201
3.738
GLU202
3.767
|
|||||
| Ligand Name: {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid | Ligand Info | |||||
| Structure Description | Human thrombin - inhibitor complex | PDB:4AYV | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [28] |
| PDB Sequence |
IVEGSDAEIG
10 MSPWQVMLFR20 KSPQELLCGA30 SLISDRWVLT40 AAHCLLYPPW50 DKNFTENDLL 60 VRIGKHSRTR70 YERNIEKISM80 LEKIYIHPRY90 NWRENLDRDI100 ALMKLKKPVA 110 FSDYIHPVCL120 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA150 NVGKGQPSVL 160 QVVNLPIVER170 PVCKDSTRIR180 ITDNMFCAGY190 KPDEGKRGDA200 CEGDSGGPFV 210 MKSPFNNRWY220 QMGIVSWGEG230 CDRDGKYGFY240 THVFRLKKWI250 QKVIDQF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MQ or .9MQ2 or .9MQ3 or :39MQ;style chemicals stick;color identity;select .B:43 or .B:47 or .B:50 or .B:92 or .B:94 or .B:95 or .B:96 or .B:179 or .B:199 or .B:200 or .B:201 or .B:202 or .B:205 or .B:225 or .B:226 or .B:227 or .B:228 or .B:229 or .B:230 or .B:231 or .B:232 or .B:238 or .B:239 or .B:240; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS43
2.514
TYR47
3.556
TRP50
4.031
TRP92
4.224
GLU94
4.216
ASN95
3.972
LEU96
3.784
ILE179
3.463
ASP199
2.619
ALA200
3.587
CYS201
3.754
GLU202
3.914
|
|||||
| Ligand Name: N-[(Benzyloxy)carbonyl]-Beta-Phenyl-D-Phenylalanyl-N-[(1s)-4-Methoxy-1-Phosphonobutyl]-L-Prolinamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human alpha-thrombin with a tripeptide phosphonate inhibitor. | PDB:1H8I | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [41] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWGQ151 PSVLQVVNLP 161 IVERPVCKDS171 TRIRITDNMF181 CAGYKPDEGK186D RGDACEGDSG196 GPFVMKSPFN 204B NRWYQMGIVS214 WGEGCDRDGK224 YGFYTHVFRL234 KKWIQKVIDQ244 FGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PHV or .PHV2 or .PHV3 or :3PHV;style chemicals stick;color identity;select .H:42 or .H:57 or .H:60A or .H:60D or .H:97A or .H:98 or .H:99 or .H:146 or .H:172 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221A; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.837
HIS57
2.717
TYR60A
3.599
TRP60D
3.499
GLU97A
3.542
ASN98
3.902
LEU99
3.726
GLU146
3.548
THR172
4.747
ILE174
3.827
ASP189
4.851
ALA190
3.422
CYS191
3.355
|
|||||
| Ligand Name: 2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide | Ligand Info | |||||
| Structure Description | Human thrombin complexed with fragment-based small molecules occupying the S1 pocket | PDB:2BVR | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [114] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKEKGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 G |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4CP or .4CP2 or .4CP3 or :34CP;style chemicals stick;color identity;select .H:60D or .H:189 or .H:190 or .H:191 or .H:192 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:226 or .H:227 or .H:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-Benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxodecahydropyrrolo[3,4-A]pyrrolizin-4-YL]benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Complex of thrombin with designed inhibitor 7165 | PDB:1VZQ | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [115] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTA75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF255 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SHY or .SHY2 or .SHY3 or :3SHY;style chemicals stick;color identity;select .H:57 or .H:60D or .H:60F or .H:60A or .H:95 or .H:96 or .H:97A or .H:97 or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.512
TRP60D
3.474
LYS60F
4.444
TYR60A
3.160
ASN95
4.851
TRP96
3.650
GLU97A
3.586
ARG97
4.509
ASN98
3.179
LEU99
3.615
ILE174
4.254
ASP189
2.819
ALA190
3.219
CYS191
4.664
|
|||||
| Ligand Name: Ethyl [(2z)-2-(Carbamimidoylimino)-6-Hydroxy-1,3-Benzothiazol-3(2h)-Yl]acetate | Ligand Info | |||||
| Structure Description | Thrombin in complex with Benzothiazole Guanidine | PDB:3PO1 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [116] |
| PDB Sequence |
> Chain B
IVEGSDAEIG 46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKET> Chain C GQPSVLQVVN 194 LPIVERPVCK204 DSTRIRITDN214 MFCAGYKPDE224 GKRGDACEGD234 SGGPFVMKSP 244 FNNRWYQMGI254 VSWGEGCDRD264 GKYGFYTHVF274 RLKKWIQKVI284 DQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MKY or .MKY2 or .MKY3 or :3MKY;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:132 or .C:229 or .C:230 or .C:231 or .C:232 or .C:235 or .C:255 or .C:256 or .C:257 or .C:258 or .C:260 or .C:261 or .C:268 or .C:269 or .C:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79[B]
3.314
TYR83[B]
3.575
TRP86[B]
3.638
LEU132[B]
3.736
ASP229[C]
2.731
ALA230[C]
3.328
CYS231[C]
4.092
GLU232[C]
2.611
SER235[C]
3.036
|
|||||
| Ligand Name: 5-Oxo-6-phenylmethanesulfonylamino-hexahydro-thiazolo[3,2-A]pyridine-3-carboxylic acid (3-guanidino-propyl)-amide | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357 | PDB:1BHX | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [117] |
| PDB Sequence |
> Chain B
IVEGSDAEIG 25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKET> Chain F GQPSVLQVVN 159 LPIVERPVCK169 DSTRIRITDN179 MFCAGYKPDE186B GKRGDACEGD194 SGGPFVMKSP 204 FNNRWYQMGI212 VSWGEGCDRD222 GKYGFYTHVF232 RLKKWIQKVI242 DQFGE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R56 or .R562 or .R563 or :3R56;style chemicals stick;color identity;select .B:57 or .B:60A or .B:60D or .B:97A or .B:98 or .B:99 or .F:174 or .F:189 or .F:190 or .F:191 or .F:192 or .F:195 or .F:213 or .F:214 or .F:215 or .F:216 or .F:217 or .F:219 or .F:220 or .F:221 or .F:226 or .F:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57[B]
3.180
TYR60A[B]
3.434
TRP60D[B]
3.727
GLU97A[B]
3.354
ASN98[B]
3.850
LEU99[B]
4.179
ILE174[F]
3.846
ASP189[F]
2.880
ALA190[F]
3.308
CYS191[F]
3.405
GLU192[F]
4.027
|
|||||
| Ligand Name: 4-({[4-(3-Methylbenzoyl)pyridin-2-Yl]amino}methyl)benzenecarboximidamide | Ligand Info | |||||
| Structure Description | Thrombin in complex with inhibitor | PDB:2PKS | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [118] |
| PDB Sequence |
> Chain B
IVEGSDAEIG 46 MSPWQVMLFR56 KSPQELLCGA66 SLISDRWVLT76 AAHCLLYPPW86 DKNFTENDLL 96 VRIGKHSRTR106 YERNIEKISM116 LEKIYIHPRY126 NWRENLDRDI136 ALMKLKKPVA 146 FSDYIHPVCL156 PDRETAASLL166 QAGYKGRVTG176 WGNLKET> Chain C GQPSVLQVVN 194 LPIVERPVCK204 DSTRIRITDN214 MFCAGYKPDE224 GKRGDACEGD234 SGGPFVMKSP 244 FNNRWYQMGI254 VSWGEGCDRD264 GKYGFYTHVF274 RLKKWIQKVI284 DQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G44 or .G442 or .G443 or :3G44;style chemicals stick;color identity;select .B:79 or .B:83 or .B:86 or .B:130 or .B:131 or .B:132 or .C:209 or .C:229 or .C:230 or .C:231 or .C:232 or .C:235 or .C:255 or .C:256 or .C:257 or .C:258 or .C:259 or .C:260 or .C:261 or .C:262 or .C:267 or .C:268 or .C:269 or .C:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS79[B]
3.920
TYR83[B]
4.617
TRP86[B]
3.608
GLU130[B]
3.958
ASN131[B]
4.769
LEU132[B]
3.982
ILE209[C]
3.268
ASP229[C]
2.459
ALA230[C]
3.170
CYS231[C]
3.744
GLU232[C]
3.969
SER235[C]
3.531
|
|||||
| Ligand Name: N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE | Ligand Info | |||||
| Structure Description | Nonbasic Thrombin Inhibitor Complex | PDB:1XM1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [119] |
| PDB Sequence |
ADCGLRPLFE
8 KKSLEDKTER14D ELLESYIIVE18 GSDAEIGMSP28 WQVMLFRKSP37 QELLCGASLI 47 SDRWVLTAAH57 CLLYPPWDKN60G FTENDLLVRI68 GKHSRTRYER77A NIEKISMLEK 87 IYIHPRYNWR97 ENLDRDIALM106 KLKKPVAFSD116 YIHPVCLPDR126 ETAASLLQAG 133 YKGRVTGWGN143 LKETWTANVG149D KGQPSVLQVV158 NLPIVERPVC168 KDSTRIRITD 178 NMFCAGYKPD186A EGKRGDACEG193 DSGGPFVMKS203 PFNNRWYQMG211 IVSWGEGCDR 221A DGKYGFYTHV231 FRLKKWIQKV241 IDQF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAH or .GAH2 or .GAH3 or :3GAH;style chemicals stick;color identity;select .A:57 or .A:60D or .A:60A or .A:97A or .A:98 or .A:99 or .A:146 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221A or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.408
TRP60D
3.358
TYR60A
3.925
GLU97A
3.014
ASN98
3.364
LEU99
3.564
GLU146
4.799
ILE174
3.553
ASP189
2.559
ALA190
3.144
CYS191
3.027
GLU192
2.722
GLY193
4.482
ASP194
4.567
|
|||||
| Ligand Name: amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium | Ligand Info | |||||
| Structure Description | THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF | PDB:1AY6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [120] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1ZV or .1ZV2 or .1ZV3 or :31ZV;style chemicals stick;color identity;select .H:42 or .H:57 or .H:58 or .H:60A or .H:60D or .H:60F or .H:97A or .H:98 or .H:99 or .H:174 or .H:189 or .H:190 or .H:191 or .H:192 or .H:193 or .H:194 or .H:195 or .H:213 or .H:214 or .H:215 or .H:216 or .H:217 or .H:219 or .H:220 or .H:221 or .H:226 or .H:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.423
HIS57
2.167
CYS58
4.698
TYR60A
3.464
TRP60D
2.911
LYS60F
4.206
GLU97A
3.291
ASN98
3.560
LEU99
3.783
ILE174
3.356
ASP189
2.550
ALA190
3.553
CYS191
3.972
GLU192
3.634
|
|||||
| Ligand Name: 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE | Ligand Info | |||||
| Structure Description | SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | PDB:1C4V | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [33] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETGQP152 SVLQVVNLPI 162 VERPVCKDST172 RIRITDNMFC182 AGYKPDEGKR187 GDACEGDSGG197 PFVMKSPFNN 205 RWYQMGIVSW215 GEGCDRDGKY225 GFYTHVFRLK235 KWIQKVIDQF245 GE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IH2 or .IH22 or .IH23 or :3IH2;style chemicals stick;color identity;select .2:57 or .2:60A or .2:60D or .2:97A or .2:98 or .2:99 or .2:172 or .2:174 or .2:189 or .2:190 or .2:191 or .2:192 or .2:193 or .2:194 or .2:195 or .2:213 or .2:214 or .2:215 or .2:216 or .2:217 or .2:219 or .2:220 or .2:221 or .2:224 or .2:225 or .2:226 or .2:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.691
TYR60A
3.866
TRP60D
3.190
GLU97A
3.156
ASN98
3.565
LEU99
3.694
THR172
4.597
ILE174
2.921
ASP189
2.556
ALA190
3.700
CYS191
3.734
GLU192
4.397
GLY193
4.932
ASP194
4.879
|
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| Ligand Name: N(alpha)-((acetylthio)acetyl)-phenylalanyl-prolyl-arginine chloromethyl ketone | Ligand Info | |||||
| Structure Description | Staphylocoagulase-Thrombin Complex | PDB:1NU7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [121] |
| PDB Sequence |
IVEGSDAEIG
25 MSPWQVMLFR35 KSPQELLCGA44 SLISDRWVLT54 AAHCLLYPPW60D DKNFTENDLL 65 VRIGKHSRTR75 YERNIEKISM84 LEKIYIHPRY94 NWRENLDRDI103 ALMKLKKPVA 113 FSDYIHPVCL123 PDRETAASLL130 QAGYKGRVTG140 WGNLKETWTA149A NVGKGQPSVL 155 QVVNLPIVER165 PVCKDSTRIR175 ITDNMFCAGY184A KPDEGKRGDA190 CEGDSGGPFV 200 MKSPFNNRWY208 QMGIVSWGEG219 CDRDGKYGFY228 THVFRLKKWI238 QKVIDQFG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ZJ or .0ZJ2 or .0ZJ3 or :30ZJ;style chemicals stick;color identity;select .B:42 or .B:57 or .B:58 or .B:60D or .B:60A or .B:97A or .B:98 or .B:99 or .B:174 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221A or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.321
HIS57
1.441
CYS58
4.145
TRP60D
3.361
TYR60A
3.803
GLU97A
4.025
ASN98
3.900
LEU99
3.326
ILE174
4.294
ASP189
2.777
ALA190
3.141
CYS191
4.041
GLU192
4.265
GLY193
3.402
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L17 | Ligand Info | |||||
| Structure Description | thrombin and P2 pyridine N-oxide inhibitor complex structure | PDB:1Z71 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [122] |
| PDB Sequence |
DCGLRPLFEK
9 KSLEDKTERE14E LLESYIIVEG19 SDAEIGMSPW29 QVMLFRKSPQ38 ELLCGASLIS 48 DRWVLTAAHC58 LLYPPWDKNF60H TENDLLVRIG69 KHSRTRYERN78 IEKISMLEKI 88 YIHPRYNWRE97A NLDRDIALMK107 LKKPVAFSDY117 IHPVCLPDRE127 TAASLLQAGY 134 KGRVTGWGNL144 KEGQPSVLQV157 VNLPIVERPV167 CKDSTRIRIT177 DNMFCAGYKP 186 DEGKRGDACE192 GDSGGPFVMK202 SPFNNRWYQM210 GIVSWGEGCD221 RDGKYGFYTH 230 VFRLKKWIQK240 VIDQFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L17 or .L172 or .L173 or :3L17;style chemicals stick;color identity;select .A:57 or .A:60A or .A:60D or .A:97A or .A:98 or .A:99 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.458
TYR60A
3.278
TRP60D
3.576
GLU97A
3.215
ASN98
3.632
LEU99
3.777
ILE174
3.469
ASP189
3.386
ALA190
3.178
CYS191
3.515
GLU192
3.819
GLY193
4.438
|
|||||
| References | Top | ||||
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| REF 115 | Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular-Recognition Features of the Oxyanion Hole | ||||
| REF 116 | Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV. Bioorg Med Chem Lett. 2012 Jul 15;22(14):4839-43. | ||||
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| REF 118 | Design, synthesis and biological evaluation of thrombin inhibitors based on a pyridine scaffold. Org Biomol Chem. 2007 Aug 21;5(16):2599-605. | ||||
| REF 119 | Nonbasic Thrombin Inhibitor Complex | ||||
| REF 120 | Molecular basis for the inhibition of human alpha-thrombin by the macrocyclic peptide cyclotheonamide A. Proc Natl Acad Sci U S A. 1993 Sep 1;90(17):8048-52. | ||||
| REF 121 | Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation. Nature. 2003 Oct 2;425(6957):535-9. | ||||
| REF 122 | P2 pyridine N-oxide thrombin inhibitors: a novel peptidomimetic scaffold. Bioorg Med Chem Lett. 2005 Jun 2;15(11):2771-5. | ||||
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