Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84631 | Target Info | |||
| Target Name | Coagulation factor Xa (F10) | ||||
| Synonyms | Fxa; Factor Xa; F10; Activated coagulation factor X | ||||
| Target Type | Successful Target | ||||
| Gene Name | F10 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Rivaroxaban | Ligand Info | |||||
| Structure Description | Factor Xa in complex with BAY59-7939 | PDB:2W26 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [1] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
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|
|
LYS96
3.660
GLU97
3.127
THR98
2.966
TYR99
3.420
PHE174
3.659
ASP189
3.750
ALA190
3.578
CYS191
3.862
GLN192
3.358
SER195
3.956
VAL213
3.754
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Apixaban | Ligand Info | |||||
| Structure Description | Factor Xa in Complex with the Inhibitor APIXABAN (BMS-562247) AKA 1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3, 4-C]PYRIDINE-3-CARBOXAMIDE | PDB:2P16 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
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LYS96
4.318
GLU97
3.467
THR98
3.370
TYR99
3.770
ARG143
3.755
GLU146
3.058
PHE174
3.487
ASP189
3.590
ALA190
3.321
CYS191
3.394
GLN192
3.197
|
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| Ligand Name: GW-813893 | Ligand Info | |||||
| Structure Description | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa | PDB:2UWL | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
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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 .A:96 or .A:97 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: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
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LYS96
3.324
GLU97
3.160
THR98
3.145
TYR99
3.490
PHE174
3.638
ASP189
3.383
ALA190
3.397
CYS191
3.792
GLN192
3.182
GLY193
4.617
SER195
4.636
|
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| Ligand Name: TAK-442 | Ligand Info | |||||
| Structure Description | Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor | PDB:3KL6 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [4] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SM
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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 .443 or .4432 or .4433 or :3443;style chemicals stick;color identity;select .A:96 or .A:97 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:225 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
|
LYS96
3.842
GLU97
3.263
THR98
3.424
TYR99
3.950
PHE174
3.691
ASP189
3.448
ALA190
3.299
CYS191
3.912
GLN192
3.287
SER195
3.430
VAL213
3.337
|
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| Ligand Name: BMS-269223 | Ligand Info | |||||
| Structure Description | Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine | PDB:3HPT | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [5] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTRGLP
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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 .YET or .YET2 or .YET3 or :3YET;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:147 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:218 or .B:220 or .B:225 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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LYS96
4.963
GLU97
4.013
THR98
3.205
TYR99
3.511
GLU147
3.402
PHE174
3.638
ASP189
3.810
ALA190
3.643
CYS191
3.720
GLN192
3.727
SER195
3.667
|
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| Ligand Name: DL-threo-beta-hydroxyaspartate | Ligand Info | |||||
| Structure Description | FACTOR XA COMPLEXED WITH A SYNTHETIC INHIBITOR FX-2212A,(2S)-(3'-AMIDINO-3-BIPHENYLYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID | PDB:1XKA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [6] |
| PDB Sequence |
QCETSPCQNQ
58 GKCKGLGEYT69 CTCLEGFEGK79 NCELFTRKLC89 SLDNGDCDQF99 CHEEQNSVVC 109 SCARGYTLAD119 NGKACIPTGP129 YPCGKQTLER139
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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 .BHD or .BHD2 or .BHD3 or :3BHD;style chemicals stick;color identity;select .L:49 or .L:50 or .L:61 or .L:62 or .L:64 or .L:65 or .L:67 or .L:68; 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: Razaxaban | Ligand Info | |||||
| Structure Description | Factor XA in complex with the inhibitor 1-(3'-amino-1,2-benzisoxazol-5'-yl)-n-(4-(2'-((dimethylamino)methyl)-1h-imidazol-1-yl)-2-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide (razaxaban; DPC906; BMS-561389) | PDB:1Z6E | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
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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 .IK8 or .IK82 or .IK83 or :3IK8;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 or .A:220 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
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LYS96
3.241
GLU97
3.293
THR98
3.527
TYR99
3.159
ARG143
3.662
GLU146
3.451
PHE174
3.684
ASP189
2.670
ALA190
3.264
CYS191
3.575
GLN192
3.391
SER195
3.477
|
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| Ligand Name: CI-1031 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE INHIBITOR ZK-807834 (CI-1031) COMPLEXED WITH FACTOR XA | PDB:1FJS | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [8] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
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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 .Z34 or .Z342 or .Z343 or :3Z34;style chemicals stick;color identity;select .A:57 or .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 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
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HIS57
4.729
LYS96
3.398
GLU97
2.752
THR98
3.252
TYR99
3.906
PHE174
3.646
ILE175
4.917
ASP189
2.710
ALA190
3.228
CYS191
3.731
GLN192
2.895
GLY193
4.531
|
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| Ligand Name: DPC 423 | Ligand Info | |||||
| Structure Description | Factor XA in complex with the inhibitor 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423) | PDB:3M36 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [9] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
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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 .M35 or .M352 or .M353 or :3M35;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:174 or .A:175 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:218 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
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LYS96
3.638
GLU97
3.548
THR98
3.220
TYR99
3.477
ARG143
3.355
GLU146
3.491
PHE174
3.632
ILE175
4.927
ASP189
2.642
ALA190
2.819
CYS191
3.595
GLN192
3.398
|
|||||
| Ligand Name: BMS-740808 | Ligand Info | |||||
| Structure Description | Factor Xa in complex with the inhibitor 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-(((3r)-3-hydroxy-1-pyrrolidinyl)methyl)-4-biphenylyl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7h-pyrazolo[3,4-c]pyridin-7-one | PDB:2FZZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [10] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
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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 .5QC or .5QC2 or .5QC3 or :35QC;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 or .A:220 or .A:225 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
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LYS96
3.421
GLU97
3.142
THR98
2.999
TYR99
3.677
ARG143
3.635
GLU146
3.334
PHE174
3.470
ASP189
2.901
ALA190
3.326
CYS191
3.673
GLN192
3.246
SER195
3.598
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| Ligand Name: PD-348292 | Ligand Info | |||||
| Structure Description | An Orally Efficacious Factor Xa Inhibitor | PDB:2PHB | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
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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 .230 or .2302 or .2303 or :3230;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:147 or .A:174 or .A:175 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:222 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
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LYS96
3.956
GLU97
3.424
THR98
3.453
TYR99
3.492
GLU147
4.766
PHE174
3.500
ILE175
4.903
ASP189
3.617
ALA190
3.562
CYS191
3.783
GLN192
4.034
SER195
4.338
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|||||
| Ligand Name: ZK-813039 | Ligand Info | |||||
| Structure Description | Crystal structure of human factor XA complexed with 3-Chloro-4-(2-methylamino-imidazol-1-ylmethyl)-thiophene-2-carboxylic acid [4-chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-6-methoxy-phenyl]-amide | PDB:2P3T | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [12] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEGEAVHEVE86 VVIKHNRFTK96 ETYDFDIAVL106 RLKTPITFRM116 NVAPACLPER 125 DWAESTLMTQ133 KTGIVSGFGR143 THEKGRQSTR154 LKMLEVPYVD164 RNSCKLSSSF 174 IITQNMFCAG184 YDTKQEDACQ192 GDSGGPHVTR202 FKDTYFVTGI212 VSWGEGCARK 223 GKYGIYTKVT232 AFLKWIDRSM242 K
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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 .993 or .9932 or .9933 or :3993;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:146 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:218 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
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LYS96
3.624
GLU97
3.574
THR98
3.150
TYR99
3.557
ARG143
3.743
GLU146
3.344
PHE174
3.604
ASP189
3.579
ALA190
3.679
CYS191
4.102
GLN192
3.820
SER195
4.543
|
|||||
| Ligand Name: ZK-810388 | Ligand Info | |||||
| Structure Description | Crystal Structure of 3-chloro-N-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[(4,5-dihydro-2-oxazolyl)methylamino]methyl]-2-thiophenecarboxamide Complexed with Human Factor Xa | PDB:1MQ6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [13] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
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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 .XLD or .XLD2 or .XLD3 or :3XLD;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 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
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LYS96
3.386
GLU97
3.077
THR98
3.847
TYR99
3.613
ARG143
4.011
GLU146
3.415
PHE174
3.366
ASP189
3.493
ALA190
3.573
CYS191
3.965
GLN192
3.615
|
|||||
| Ligand Name: 2-(carboxymethylamino)-2-oxoacetic acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in complex with Mn, NOG and Factor X peptide fragment (39mer-4Ser) | PDB:6Q9F | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [14] |
| PDB Sequence |
NQGKCKDGLG
106 EYTCTSLEGF116
|
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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 .OGA or .OGA2 or .OGA3 or :3OGA;style chemicals stick;color identity;select .B:103; 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: Pyridine-2,4-dicarboxylic acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, 2,4-pyridine dicarboxylate and factor X substrate peptide fragment(39mer-4Ser) | PDB:5JTC | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [15] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
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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 .PD2 or .PD22 or .PD23 or :3PD2;style chemicals stick;color identity;select .B:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Alpha-ketoglutaric acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 2-oxoglutarate, and factor X substrate peptide fragment(39mer-4Ser) | PDB:6YYW | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [16] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
|
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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 .AKG or .AKG2 or .AKG3 or :3AKG;style chemicals stick;color identity;select .B:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3s)-3-({[(E)-2-(5-Chlorothiophen-2-Yl)ethenyl]sulfonyl}amino)-2-Oxopyrrolidin-1-Yl]-3-Fluoro-N,N-Dimethylbenzamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000101 | PDB:4Y6D | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [17] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEAVHEVEVV88 IKHNRFTKET98 YDFDIAVLRL108 KTPITFRMNV118 APACLPERDW 127 AESTLMTQKT135 GIVSGFGRTH145 EKGRQSTRLK156 MLEVPYVDRN166 SCKLSSSFII 176 TQNMFCAGYD185A TKQEDACQGD194 SGGPHVTRFK204 DTYFVTGIVS214 WGEGCARKGK 224 YGIYTKVTAF234 LKWIDRSMKT244
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .48U or .48U2 or .48U3 or :348U;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.523
GLU97
3.517
THR98
3.370
TYR99
3.603
PHE174
3.770
ASP189
3.409
ALA190
3.276
CYS191
3.979
GLN192
3.229
GLY193
4.624
SER195
4.544
|
|||||
| Ligand Name: 2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-(4-{2-[(Dimethylamino)methyl]-1h-Imidazol-1-Yl}-2-Fluorophenyl)-2-Oxopyrrolidin-3-Yl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs | PDB:2VH0 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [18] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSI or .GSI2 or .GSI3 or :3GSI;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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
|
LYS96
3.356
GLU97
3.262
THR98
3.049
TYR99
3.348
PHE174
3.476
ILE175
4.929
ASP189
3.433
ALA190
3.441
CYS191
3.995
GLN192
3.275
GLY193
4.687
|
|||||
| Ligand Name: 6-Chloro-N-((3s)-2-Oxo-1-{4-[(2r)-2--Pyrrolidinyl] Phenyl}-3-Pyrrolidinyl)-2-Naphthalenesulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | PDB:2Y81 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [19] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .931 or .9312 or .9313 or :3931;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:147 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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
|
LYS96
4.592
GLU97
3.262
THR98
3.470
TYR99
3.662
GLU147
4.978
PHE174
3.595
ASP189
3.370
ALA190
3.455
CYS191
3.979
GLN192
2.923
GLY193
4.956
|
|||||
| 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 | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa | PDB:2UWO | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEGEAVHEVE86 VVIKHNRFTK96 ETYDFDIAVL106 RLKTPITFRM116 NVAPACLPER 125 DWAESTLMTQ133 KTGIVSGFGR143 THEKGRQSTR154 LKMLEVPYVD164 RNSCKLSSSF 174 IITQNMFCAG184 YDTKQEDACQ192 GDSGGPHVTR202 FKDTYFVTGI212 VSWGEGCARK 223 GKYGIYTKVT232 AFLKWIDRSM242 KT
|
|||||
|
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 .A:96 or .A:97 or .A:98 or .A:99 or .A:147 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
|
LYS96
3.490
GLU97
3.229
THR98
3.053
TYR99
3.438
GLU147
4.939
PHE174
3.653
ASP189
3.478
ALA190
3.444
CYS191
3.856
GLN192
2.692
SER195
3.593
|
|||||
| 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 | Factor Xa inhibitor complex | PDB:2UWP | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
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 .A:96 or .A:97 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
|
||||||
| Ligand Name: 6-Chloro-N-{(3s)-1-[(2s)-1-{(1r,5s)-7-[2-(Methylamino)ethyl]-3,7-Diazabicyclo[3.3.1]non-3-Yl}-1-Oxopropan-2-Yl]-2-Oxopyrrolidin-3-Yl}naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000441 | PDB:4Y7B | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [20] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .44I or .44I2 or .44I3 or :344I;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: (alphas,3S)-3-[[(6-chloro-2-naphthalenyl)sulfonyl]amino]-alpha-methyl-N-(1-methylethyl)-N-[2-[(methylsulfonyl)amino]ethyl]-2-oxo-1-pyrrolidineacetamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | PDB:2J4I | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [21] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEGEAVHEVE86 VVIKHNRFTK96 ETYDFDIAVL106 RLKTPITFRM116 NVAPACLPER 125 DWAESTLMTQ133 KTGIVSGFGR143 THEKGRQSTR154 LKMLEVPYVD164 RNSCKLSSSF 174 IITQNMFCAG184 YDTKQEDACQ192 GDSGGPHVTR202 FKDTYFVTGI212 VSWGEGCARK 223 GKYGIYTKVT232 AFLKWIDRSM242 KT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSJ or .GSJ2 or .GSJ3 or :3GSJ;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: 6-chloro-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxo-3H-pyrrol-3-yl]-N-(2-oxobutyl)naphthalene-2-sulfonamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000006 | PDB:4ZH8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [22] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4O4 or .4O42 or .4O43 or :34O4;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: 6-Chloro-N-{(3s)-1-[(2s)-1-(4-Methyl-5-Oxo-1,4-Diazepan-1-Yl)-1-Oxopropan-2-Yl]-2-Oxopyrrolidin-3-Yl}naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000398 | PDB:4Y71 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [23] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .48W or .48W2 or .48W3 or :348W;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: 6-Chloro-N-[(3s)-1-[(1s)-1-Dimethylamino-2,3-Dihydro-1h-Inden-5-Yl]-2-Oxo-Pyrrolidin-3-Yl]naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | PDB:2Y7Z | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [19] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C0Z or .C0Z2 or .C0Z3 or :3C0Z;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.929
GLU97
3.404
THR98
3.465
TYR99
3.382
PHE174
3.670
ASP189
3.565
ALA190
3.559
CYS191
4.000
GLN192
3.051
GLY193
4.874
SER195
3.274
|
|||||
| Ligand Name: 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxo-3H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000102 | PDB:4ZHA | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [24] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4O5 or .4O52 or .4O53 or :34O5;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:180 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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
|
LYS96
4.659
GLU97
4.352
THR98
3.115
TYR99
3.389
PHE174
3.513
ILE175
4.045
MET180
4.511
ASP189
3.720
ALA190
3.195
CYS191
3.882
GLN192
2.681
GLY193
4.767
|
|||||
| Ligand Name: (E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1r)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | PDB:2WYG | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [25] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 AVHEVEVVIK90 HNRFTKETYD100 FDIAVLRLKT110 PITFRMNVAP120 ACLPERDWAE 129 STLMTQKTGI137 VSGFGRTHEK148 GRQSTRLKML158 EVPYVDRNSC168 KLSSSFIITQ 178 NMFCAGYDTK186 QEDACQGDSG196 GPHVTRFKDT206 YFVTGIVSWG216 EGCARKGKYG 226 IYTKVTAFLK236 WIDRSMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .461 or .4612 or .4613 or :3461;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.433
GLU97
3.207
THR98
3.734
TYR99
3.714
PHE174
3.680
ASP189
3.364
ALA190
3.307
CYS191
3.939
GLN192
3.297
GLY193
4.754
SER195
4.526
|
|||||
| Ligand Name: 5-Chloro-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-5-Chloro-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-Sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | PDB:2J2U | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [26] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEAVHEVEVV88 IKHNRFTKET98 YDFDIAVLRL108 KTPITFRMNV118 APACLPERDW 127 AESTLMTQKT135 GIVSGFGRTH145 EKGRQSTRLK156 MLEVPYVDRN166 SCKLSSSFII 176 TQNMFCAGYD185A TKQEDACQGD194 SGGPHVTRFK204 DTYFVTGIVS214 WGEGCARKGK 224 YGIYTKVTAF234 LKWIDRSMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSQ or .GSQ2 or .GSQ3 or :3GSQ;style chemicals stick;color identity;select .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 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
|
LYS96
3.608
GLU97
3.241
THR98
3.215
TYR99
3.599
PHE174
3.869
ASP189
3.511
ALA190
3.298
CYS191
3.960
GLN192
3.165
GLY193
4.830
SER195
3.879
|
|||||
| Ligand Name: 6-Chloro-N-[(3s)-1-(5-Fluoro-1,2,3,4-Tetrahydroisoquinolin-6-Yl)-2-Oxo-Pyrrolidin-3-Yl]naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | PDB:2Y7X | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [27] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MZA or .MZA2 or .MZA3 or :3MZA;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
4.728
GLU97
3.029
THR98
3.497
TYR99
3.620
PHE174
3.553
ASP189
3.491
ALA190
3.347
CYS191
3.902
GLN192
3.020
GLY193
4.837
SER195
3.325
|
|||||
| Ligand Name: 6-Chloro-N-{(3s)-1-[(1s)-1-(Dimethylamino)-2,3-Dihydro-1h-Inden-5-Yl]-2-Oxo-3-Pyrrolidinyl}-2-Naphthalenesulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | PDB:2Y80 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [19] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .439 or .4392 or .4393 or :3439;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.295
GLU97
2.995
THR98
3.771
TYR99
3.491
PHE174
3.354
ASP189
3.534
ALA190
3.371
CYS191
3.994
GLN192
3.076
GLY193
4.938
SER195
3.463
|
|||||
| Ligand Name: 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | PDB:2VH6 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [28] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEGEAVHEVE86 VVIKHNRFTK96 ETYDFDIAVL106 RLKTPITFRM116 NVAPACLPER 125 DWAESTLMTQ133 KTGIVSGFGR143 THEKGRQSTR154 LKMLEVPYVD164 RNSCKLSSSF 174 IITQNMFCAG184 YDTKQEDACQ192 GDSGGPHVTR202 FKDTYFVTGI212 VSWGEGCARK 223 GKYGIYTKVT232 AFLKWIDRSM242 KT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSV or .GSV2 or .GSV3 or :3GSV;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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:225 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
|
LYS96
3.470
GLU97
3.128
THR98
2.964
TYR99
3.481
PHE174
3.529
ILE175
4.823
ASP189
3.448
ALA190
3.181
CYS191
3.769
GLN192
3.436
GLY193
4.712
SER195
4.154
|
|||||
| Ligand Name: N-[(3s)-1-{(2s)-1-[(3s)-3-Aminopiperidin-1-Yl]-1-Oxopropan-2-Yl}-2-Oxopyrrolidin-3-Yl]-6-Chloronaphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000422 | PDB:4Y7A | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [29] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .987 or .9872 or .9873 or :3987;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: N~2~-[(6-Chloronaphthalen-2-Yl)sulfonyl]-N~2~-{(3s)-1-[(2s)-1-(4-Methyl-1,4-Diazepan-1-Yl)-1-Oxopropan-2-Yl]-2-Oxopyrrolidin-3-Yl}glycinamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000401 | PDB:4Y76 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [30] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYKRFKV66 RVGDRNTEQE 76 EGGEAVHEVE86 VVIKHNRFTK96 ETYDFDIAVL106 RLKTPITFRM116 NVAPACLPER 125 DWAESTLMTQ133 KTGIVSGFGR143 THEKGRQSTR154 LKMLEVPYVD164 RNSCKLSSSF 174 IITQNMFCAG184 YDTKQEDACQ192 GDSGGPHVTR202 FKDTYFVTGI212 VSWGEGCARK 223 GKYGIYTKVT232 AFLKWIDRSM242 KT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4O1 or .4O12 or .4O13 or :34O1;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: [4-({[5-Benzyloxy-1-(3-carbamimidoyl-benzyl)-1H-indole-2-carbonyl]-amino}-methyl)-phenyl]-trimethyl-ammonium | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 79. | PDB:1LPG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [31] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IMA or .IMA2 or .IMA3 or :3IMA;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 or .B:148 or .B:149 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 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS96
4.030
GLU97
3.310
THR98
3.461
TYR99
3.156
ARG143
3.276
GLU147
3.044
LYS148
3.209
GLY149
3.444
PHE174
3.682
ASP189
2.735
ALA190
3.296
CYS191
3.211
GLN192
3.095
|
|||||
| Ligand Name: 5'-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-2,2'-bithiophene-5-sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | PDB:2J95 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [30] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSX or .GSX2 or .GSX3 or :3GSX;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: 6-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | PDB:2J34 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [26] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GS6 or .GS62 or .GS63 or :3GS6;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.454
GLU97
3.394
THR98
3.263
TYR99
3.587
PHE174
3.855
ASP189
3.793
ALA190
3.670
CYS191
4.098
GLN192
3.380
GLY193
4.780
SER195
3.454
|
|||||
| Ligand Name: 3-({4-[(6-Chloro-1-benzothien-2-YL)sulfonyl]-2-oxopiperazin-1-YL}methyl)benzenecarboximidamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747 | PDB:1NFU | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [32] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RRP or .RRP2 or .RRP3 or :3RRP;style chemicals stick;color identity;select .A:97 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: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
|
||||||
| Ligand Name: (E)-2-(4-Chlorophenyl)-N-{(3s)-1-[(2s)-1-(Morpholin-4-Yl)-1-Oxopropan-2-Yl]-2-Oxopyrrolidin-3-Yl}ethenesulfonamide | Ligand Info | |||||
| Structure Description | Factor Xa complex with GTC000406 | PDB:4Y79 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [30] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4O6 or .4O62 or .4O63 or :34O6;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: 4-({4-[(6-Chloro-1-benzothien-2-YL)sulfonyl]-2-oxopiperazin-1-YL}methyl)benzenecarboximidamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR200095 | PDB:1NFY | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [32] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RTR or .RTR2 or .RTR3 or :3RTR;style chemicals stick;color identity;select .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 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
|
||||||
| Ligand Name: 4-{[(E)-2-(5-Chlorothien-2-YL)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-C]pyridin-2-ylmethyl)piperazin-2-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR209685 | PDB:1NFW | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [32] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RRR or .RRR2 or .RRR3 or :3RRR;style chemicals stick;color identity;select .A:97 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:218 or .A:220 or .A:222 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
|
GLU97
3.234
THR98
3.986
TYR99
3.654
PHE174
3.676
ASP189
3.374
ALA190
3.601
CYS191
3.936
GLN192
3.175
SER195
4.614
VAL213
3.591
SER214
4.253
|
|||||
| Ligand Name: 5-(5-Chloro-2-Thienyl)-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}-1h-1,2,4-Triazole-3-Sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | PDB:2J94 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [30] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G15 or .G152 or .G153 or :3G15;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.251
GLU97
3.282
THR98
3.017
TYR99
3.331
PHE174
3.677
ASP189
3.548
ALA190
3.311
CYS191
3.922
GLN192
3.476
GLY193
4.521
SER195
3.924
|
|||||
| Ligand Name: 5-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | PDB:2J38 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [26] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GS5 or .GS52 or .GS53 or :3GS5;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.527
GLU97
3.628
THR98
3.231
TYR99
3.588
PHE174
3.728
ASP189
3.931
ALA190
3.544
CYS191
4.068
GLN192
3.549
GLY193
4.710
SER195
3.902
|
|||||
| Ligand Name: 6-Chloro-N-{(3S)-1-[(1S)-1-methyl-2-(4-morpholinyl)-2-oxo ethyl]-2-oxo-3-pyrrolidinyl}-2-naphthalenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of a Human Factor Xa inhibitor complex | PDB:2CJI | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [33] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSK or .GSK2 or .GSK3 or :3GSK;style chemicals stick;color identity;select .A:96 or .A:97 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
|
||||||
| Ligand Name: Methyl-3-(4'-N-oxopyridylphenoyl)-3-methyl-2-(M-amidinobenzyl)-propionate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Coagulation Factor XA Complexed with FXV673 | PDB:1KSN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [34] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FXV or .FXV2 or .FXV3 or :3FXV;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:222 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
|
GLU97
3.359
THR98
3.357
TYR99
3.667
ARG143
3.978
GLU147
3.024
PHE174
3.596
ASP189
2.570
ALA190
3.465
CYS191
3.517
GLN192
2.897
SER195
3.650
VAL213
3.789
|
|||||
| Ligand Name: Thieno[3,2-B]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-YL]-amide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR208815 | PDB:1F0R | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [35] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .815 or .8152 or .8153 or :3815;style chemicals stick;color identity;select .A:97 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:222 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Thieno[3,2-B]pyridine-2-sulfonic acid [2-oxo-1-(1H-pyrrolo[2,3-C]pyridin-2-ylmethyl)-pyrrolidin-3-YL]-amide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Coagulation Factor XA Complexed with RPR208707 | PDB:1F0S | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [35] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PR2 or .PR22 or .PR23 or :3PR2;style chemicals stick;color identity;select .A:97 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:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(6-Chloro-1-benzothien-2-YL)sulfonyl]-1-{[1-(2-hydroxyethyl)-1H-pyrrolo[3,2-C]pyridin-2-YL]methyl}piperazin-2-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR208944 | PDB:1NFX | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [32] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RDR or .RDR2 or .RDR3 or :3RDR;style chemicals stick;color identity;select .A:97 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:218 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
|
||||||
| Ligand Name: (3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 125. | PDB:1LPK | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [31] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CBB or .CBB2 or .CBB3 or :3CBB;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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 or .B:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS96
4.630
GLU97
3.389
THR98
3.625
TYR99
3.829
ARG143
3.458
GLU147
3.498
PHE174
3.696
ASP189
2.577
ALA190
3.394
CYS191
3.611
GLN192
3.473
SER195
3.705
|
|||||
| Ligand Name: 1-{[5-(5-Chloro-2-thienyl)isoxazol-3-YL]methyl}-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of factor Xa in complex with compound "1" | PDB:2BOH | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [36] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IIA or .IIA2 or .IIA3 or :3IIA;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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:222 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
|
LYS96
4.084
GLU97
3.964
THR98
3.675
TYR99
3.242
ARG143
4.438
GLU147
3.402
PHE174
3.067
ASP189
3.308
ALA190
3.347
CYS191
3.701
GLN192
2.683
GLY193
4.928
|
|||||
| Ligand Name: 3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-amino]-2-(3-carbamimidoyl-benzyl)-butyric acid methyl ester | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR128515 | PDB:1EZQ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [35] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RPR or .RPR2 or .RPR3 or :3RPR;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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
|
GLU97
2.503
THR98
3.531
TYR99
3.545
ARG143
3.982
GLU147
3.133
PHE174
3.382
ASP189
2.599
ALA190
3.372
CYS191
3.379
GLN192
2.852
SER195
3.400
|
|||||
| Ligand Name: 6-Chloro-N-((3s)-2-Oxo-1-{4-[(2s)-2-Pyrrolidinyl]phenyl}-3-Pyrrolidinyl)-2-Naphthalenesulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | PDB:2Y82 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [19] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .930 or .9302 or .9303 or :3930;style chemicals stick;color identity;select .A:96 or .A:97 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: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
|
LYS96
3.841
GLU97
3.383
THR98
3.458
TYR99
3.506
PHE174
3.539
ASP189
3.438
ALA190
3.329
CYS191
3.883
GLN192
3.072
GLY193
4.841
SER195
3.391
|
|||||
| 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 | factor Xa in complex with the dual thrombin-FXa inhibitor 58. | PDB:4BTI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [37] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
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 .B:57 or .B:61 or .B:96 or .B:97 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
3.439
GLN61
3.308
LYS96
4.360
GLU97
3.454
THR98
3.664
TYR99
3.400
PHE174
3.073
ASP189
3.589
ALA190
3.419
CYS191
3.922
GLN192
3.292
|
|||||
| 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 | Factor Xa in complex with the dual thrombin-FXa inhibitor 57. | PDB:4BTU | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [37] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
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 .B:57 or .B:61 or .B:96 or .B:97 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:222 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
4.218
GLN61
3.458
LYS96
4.462
GLU97
3.429
THR98
4.594
TYR99
3.385
PHE174
3.747
ASP189
3.538
ALA190
3.250
CYS191
3.693
GLN192
3.519
SER195
4.130
|
|||||
| Ligand Name: (E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1s)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide | Ligand Info | |||||
| Structure Description | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | PDB:2WYJ | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [25] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEAVHEVEV87 VIKHNRFTKE97 TYDFDIAVLR107 LKTPITFRMN117 VAPACLPERD 126 WAESTLMTQK134 TGIVSGFGRT144 HEKGRQSTRL155 KMLEVPYVDR165 NSCKLSSSFI 175 ITQNMFCAGY185 DTKQEDACQG193 DSGGPHVTRF203 KDTYFVTGIV213 SWGEGCARKG 223A KYGIYTKVTA233 FLKWIDRSMK243
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .898 or .8982 or .8983 or :3898;style chemicals stick;color identity;select .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:219 or .A:220 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
|
LYS96
3.588
GLU97
3.459
THR98
3.360
TYR99
3.454
PHE174
3.782
ASP189
3.404
ALA190
3.472
CYS191
3.910
GLN192
3.332
GLY193
4.724
SER195
4.733
|
|||||
| Ligand Name: 1-(3-Carbamimidoylbenzyl)-N-(3,5-Dichlorobenzyl)-4-Methyl-1h-Indole-2-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 41. | PDB:1LPZ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [31] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CMB or .CMB2 or .CMB3 or :3CMB;style chemicals stick;color identity;select .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU97
4.480
THR98
3.578
TYR99
3.632
ARG143
3.551
GLU147
3.679
PHE174
3.650
ASP189
2.566
ALA190
3.254
CYS191
3.633
GLN192
3.303
SER195
3.625
VAL213
3.734
|
|||||
| Ligand Name: 5-Chloro-Thiophene-2-Carboxylic Acid [2-(1--Isopropyl-Piperidin-4-Ylsulfamoyl)-Ethyl]-Amide | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a potent 2-amino-ethane sulfonamide inhibitor | PDB:4A7I | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [38] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A7I or .A7I2 or .A7I3 or :3A7I;style chemicals stick;color identity;select .B:96 or .B:97 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
|
LYS96
3.881
GLU97
3.549
THR98
3.701
TYR99
3.621
PHE174
3.678
ASP189
3.808
ALA190
3.611
CYS191
3.825
GLN192
2.938
GLY193
4.920
SER195
3.827
|
|||||
| Ligand Name: N-[(S)-1-[5-(5-Chloro-Thiophen-2-Yl)-Isoxazol-3-Ylmethyl]-2-(4-Methoxy-Piperidin-1-Yl)-2-Oxo-Ethyl]-2-Ethyl-3-(3-Oxo-Morpholin-4-Yl)-Benzenesulfonamide | Ligand Info | |||||
| Structure Description | factor Xa in complex with the dual thrombin-FXa inhibitor 31. | PDB:4BTT | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [37] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VYR or .VYR2 or .VYR3 or :3VYR;style chemicals stick;color identity;select .B:57 or .B:61 or .B:96 or .B:97 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.663
GLN61
3.530
LYS96
4.686
GLU97
3.796
THR98
3.597
TYR99
3.605
PHE174
3.543
ASP189
3.973
ALA190
3.330
CYS191
3.611
GLN192
3.465
GLY193
4.951
|
|||||
| Ligand Name: 1-(3-Carbamimidoyl-benzyl)-4-methyl-1H-indole-2-carboxylic acid 3,5-dimethyl-benzylamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 45. | PDB:1LQD | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [31] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CMI or .CMI2 or .CMI3 or :3CMI;style chemicals stick;color identity;select .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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:225 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
|
GLU97
4.579
THR98
3.644
TYR99
3.611
ARG143
3.586
GLU147
3.705
PHE174
3.557
ASP189
2.531
ALA190
3.191
CYS191
3.491
GLN192
3.209
SER195
3.282
|
|||||
| Ligand Name: (2s)-3-(7-Carbamimidoylnaphthalen-2-Yl)-2-[4-({(3r)-1-[(1z)-Ethanimidoyl]pyrrolidin-3-Yl}oxy)phenyl]propanoic Acid | Ligand Info | |||||
| Structure Description | COAGULATION FACTOR XA INHIBITOR COMPLEX | PDB:1FAX | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [39] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTA 74 AEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DX9 or .DX92 or .DX93 or :3DX9;style chemicals stick;color identity;select .A:57 or .A:96 or .A:97 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:218 or .A:220 or .A:221 or .A:222 or .A:225 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
4.535
LYS96
4.757
GLU97
1.827
THR98
3.732
TYR99
4.184
PHE174
3.964
ASP189
2.042
ALA190
2.973
CYS191
3.480
GLN192
2.590
GLY193
4.223
ASP194
4.534
SER195
3.317
|
|||||
| Ligand Name: N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of factor Xa in complex with 43 | PDB:2BQ7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [36] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IID or .IID2 or .IID3 or :3IID;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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: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
|
LYS96
4.682
GLU97
4.336
THR98
3.261
TYR99
3.467
ARG143
3.195
GLU147
3.203
PHE174
3.243
ASP189
2.928
ALA190
3.197
CYS191
3.729
GLN192
3.159
|
|||||
| Ligand Name: 1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45 | PDB:2BQW | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [36] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IIE or .IIE2 or .IIE3 or :3IIE;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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
|
LYS96
3.815
GLU97
3.308
THR98
3.696
TYR99
3.402
ARG143
3.553
GLU147
3.744
PHE174
3.401
ASP189
3.115
ALA190
3.215
CYS191
4.021
GLN192
3.455
|
|||||
| Ligand Name: 1-{[5-(5-Chloro-2-thienyl)isoxazol-3-YL]methyl}-3-cyano-N-(1-isopropylpiperidin-4-YL)-7-methyl-1H-indole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of factor Xa in complex with 21 | PDB:2BQ6 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [36] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IIB or .IIB2 or .IIB3 or :3IIB;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 or .B:148 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:222 or .B:225 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
|
LYS96
3.950
GLU97
3.523
THR98
3.778
TYR99
3.510
ARG143
3.313
GLU147
3.517
LYS148
4.822
PHE174
3.773
ASP189
3.481
ALA190
3.284
CYS191
3.680
GLN192
3.364
GLY193
4.993
|
|||||
| Ligand Name: 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium | Ligand Info | |||||
| Structure Description | Factor Xa - cation inhibitor complex | PDB:2JKH | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [40] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BI7 or .BI72 or .BI73 or :3BI7;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 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
|
LYS96
4.747
GLU97
3.390
THR98
3.995
TYR99
3.313
ARG143
3.719
PHE174
3.624
ASP189
3.467
ALA190
3.357
CYS191
3.528
GLN192
3.351
GLY193
4.896
|
|||||
| Ligand Name: 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-4-fluoro-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenylcarbamoyl]-methyl}-pyrrolidin-3-YL)-amide | Ligand Info | |||||
| Structure Description | Aminopyrrolidine Factor Xa inhibitor | PDB:2VWO | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [41] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LZG or .LZG2 or .LZG3 or :3LZG;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:147 or .A:174 or .A:175 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:218 or .A:220 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
|
LYS96
3.856
GLU97
3.600
THR98
3.345
TYR99
3.546
GLU147
4.338
PHE174
3.488
ILE175
4.710
ASP189
3.391
ALA190
3.226
CYS191
3.705
GLN192
3.430
SER195
3.835
|
|||||
| Ligand Name: 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide | Ligand Info | |||||
| Structure Description | Aminopyrrolidine Factor Xa inhibitor | PDB:2VWN | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | Yes | [41] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H25 or .H252 or .H253 or :3H25;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:174 or .A:175 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:218 or .A:220 or .A:225 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
|
LYS96
3.926
GLU97
3.498
THR98
3.434
TYR99
3.584
ARG143
4.839
GLU147
4.618
PHE174
3.469
ILE175
4.874
ASP189
3.302
ALA190
3.268
CYS191
3.508
GLN192
3.289
|
|||||
| Ligand Name: [Amino (4-{(3AS,4R,8AS,8BR)-1,3-dioxo-2-[3-(trimethylammonio) propyl]decahydropyrrolo[3,4-A] pyrrolizin-4-YL}phenyl) methylene]ammonium | Ligand Info | |||||
| Structure Description | Factor Xa - cation | PDB:2BOK | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [42] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGAVHEV 85 EVVIKHNRFT95 KETYDFDIAV105 LRLKTPITFR115 MNVAPACLPE124A RDWAESTLMT 132 QKTGIVSGFG142 RTHEKGEQST153 RLKMLEVPYV163 DRNSCKLSSS173 FIITQNMFCA 183 GYDTKQEDAC191 QGDSGGPHVT201 RFKDTYFVTG211 IVSWGEGCAR222 KGKYGIYTKV 231 TAFLKWIDRS241 MKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .784 or .7842 or .7843 or :3784;style chemicals stick;color identity;select .A:41 or .A:57 or .A:61 or .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:220 or .A:221 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE41
4.917
HIS57
3.767
GLN61
3.631
LYS96
3.858
GLU97
3.534
THR98
3.750
TYR99
2.617
PHE174
3.672
ASP189
3.153
ALA190
3.004
CYS191
4.232
GLN192
3.665
|
|||||
| Ligand Name: (3R,4R)-1-(2,2-Difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-YL)-amide]-4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenyl]-amide} | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | PDB:2XBV | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [43] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XBV or .XBV2 or .XBV3 or :3XBV;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:145 or .A:147 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:218 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
|
LYS96
3.834
GLU97
3.517
THR98
3.354
TYR99
3.403
ARG143
2.879
HIS145
4.837
GLU147
3.009
PHE174
3.445
ASP189
3.443
ALA190
3.306
CYS191
3.380
GLN192
2.751
|
|||||
| Ligand Name: (3r,4r)-N-(4-Chlorophenyl)-N'-[2-Fluoro-4-(2-Oxopyridin-1(2h)-Yl)phenyl]-1-(2,2,2-Trifluoroethyl)pyrrolidine-3,4-Dicarboxamide | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | PDB:2XC4 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [43] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IVK or .IVK2 or .IVK3 or :3IVK;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:148 or .A:174 or .A:175 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:218 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
|
LYS96
4.003
GLU97
3.349
THR98
3.205
TYR99
3.417
ARG143
3.569
GLU147
3.152
LYS148
4.383
PHE174
3.595
ILE175
4.920
ASP189
3.282
ALA190
3.394
CYS191
3.882
|
|||||
| Ligand Name: (3R,4R)-1-Methanesulfonyl-pyrrolidine-3,4-dicarboxylic acid 3-[(4-chloro-3-fluoro-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenyl]-amide} | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | PDB:2XC5 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [43] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OYJ or .OYJ2 or .OYJ3 or :3OYJ;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:218 or .A:220 or .A:222 or .A:225 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
|
LYS96
3.842
GLU97
3.485
THR98
3.440
TYR99
3.509
ARG143
3.807
GLU147
2.985
PHE174
3.549
ASP189
3.566
ALA190
3.412
CYS191
4.080
GLN192
3.641
SER195
4.369
|
|||||
| Ligand Name: (3r,4r)-1-Sulfamoyl-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(4-Chloro-Phenyl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2h-Pyridin-1-Yl)-Phenyl]-Amide} | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | PDB:2XBW | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [43] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .455 or .4552 or .4553 or :3455;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:145 or .A:147 or .A:148 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:218 or .A:220 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
|
LYS96
3.781
GLU97
3.437
THR98
3.410
TYR99
3.553
ARG143
3.553
HIS145
4.935
GLU147
3.366
LYS148
3.135
PHE174
3.481
ASP189
3.545
ALA190
3.421
CYS191
3.847
GLN192
2.853
|
|||||
| Ligand Name: 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Aminopyrrolidine-related triazole Factor Xa inhibitor | PDB:2VVV | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [41] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H21 or .H212 or .H213 or :3H21;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 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:218 or .A:220 or .A:225 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
|
LYS96
4.435
GLU97
3.432
THR98
3.295
TYR99
3.570
PHE174
3.645
ILE175
4.629
ASP189
3.343
ALA190
3.390
CYS191
3.866
GLN192
3.081
SER195
4.178
|
|||||
| Ligand Name: 5-chloro-thiophene-2-carboxylic acid ((3R,5S)-1-{[2-fluoro-4-(2-oxo-pyridin-1-yl)-phenylcarbamoyl]-methyl}-5-hydroxymethyl-pyrrolidin-3-yl)-amide | Ligand Info | |||||
| Structure Description | Aminopyrrolidine Factor Xa inhibitor | PDB:2VWL | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [41] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LZH or .LZH2 or .LZH3 or :3LZH;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:174 or .A:175 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:218 or .A:220 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
|
LYS96
3.953
GLU97
3.511
THR98
3.328
TYR99
3.510
ARG143
4.379
GLU147
4.889
PHE174
3.484
ILE175
4.903
ASP189
3.275
ALA190
3.175
CYS191
3.679
GLN192
3.540
|
|||||
| Ligand Name: (3R,4R)-1-Methanesulfonyl-pyrrolidine-3,4-dicarboxylic acid 3-[(4-chloro-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenyl]-amide} | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | PDB:2XBX | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [43] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RR8 or .RR82 or .RR83 or :3RR8;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:218 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
|
LYS96
3.735
GLU97
3.500
THR98
3.377
TYR99
3.408
ARG143
3.703
GLU147
2.916
PHE174
3.500
ASP189
3.493
ALA190
3.360
CYS191
3.983
GLN192
3.111
|
|||||
| Ligand Name: 5-Chloro-N-[(3s,4s)-1-(2-{[2-Fluoro-4-(2-Oxopyridin-1(2h)-Yl)phenyl]amino}-2-Oxoethyl)-4-Methoxypyrrolidin-3-Yl]thiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Aminopyrrolidine Factor Xa inhibitor | PDB:2VVC | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [41] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LZF or .LZF2 or .LZF3 or :3LZF;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:174 or .A:175 or .A:180 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:218 or .A:220 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
|
LYS96
4.161
GLU97
3.253
THR98
3.109
TYR99
3.392
ARG143
4.060
GLU147
3.452
PHE174
3.604
ILE175
4.190
MET180
4.995
ASP189
3.309
ALA190
3.284
CYS191
3.732
GLN192
3.438
|
|||||
| Ligand Name: (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide | Ligand Info | |||||
| Structure Description | Aminopyrrolidine Factor Xa inhibitor | PDB:2VWM | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [41] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEGGEAVHEV85 EVVIKHNRFT95 KETYDFDIAV105 LRLKTPITFR115 MNVAPACLPE 124A RDWAESTLMT132 QKTGIVSGFG142 RTHEKGEQST153 RLKMLEVPYV163 DRNSCKLSSS 173 FIITQNMFCA183 GYDTKQEDAC191 QGDSGGPHVT201 RFKDTYFVTG211 IVSWGEGCAR 222 KGKYGIYTKV231 TAFLKWIDRS241 MK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LZI or .LZI2 or .LZI3 or :3LZI;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:148 or .A:174 or .A:175 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:218 or .A:220 or .A:225 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
|
LYS96
4.002
GLU97
3.237
THR98
3.016
TYR99
3.544
ARG143
3.496
GLU147
4.140
LYS148
4.401
PHE174
3.341
ILE175
4.252
ASP189
3.402
ALA190
3.391
CYS191
3.902
GLN192
3.347
|
|||||
| Ligand Name: (3r,4r)-1-Methylcarbamoylmethyl-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(4-Chloro-Phenyl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2h-Pyridin-1-Yl)-Phenyl]-Amide} | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | PDB:2XBY | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [43] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .63C or .63C2 or .63C3 or :363C;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:218 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
|
LYS96
3.858
GLU97
3.440
THR98
3.460
TYR99
3.490
ARG143
3.888
GLU147
4.161
PHE174
3.443
ASP189
3.360
ALA190
3.350
CYS191
4.139
GLN192
4.016
|
|||||
| Ligand Name: (3R,4R)-1-Methanesulfonyl-pyrrolidine-3,4--dicarboxylic acid 3-[(3-fluoro-4-methoxy-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenyl]-amide} | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | PDB:2XC0 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [43] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NC or .8NC2 or .8NC3 or :38NC;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:148 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:218 or .A:220 or .A:222 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
|
LYS96
3.735
GLU97
3.386
THR98
3.393
TYR99
3.435
ARG143
3.965
GLU147
2.496
LYS148
3.926
PHE174
3.509
ASP189
3.891
ALA190
3.381
CYS191
3.756
GLN192
3.736
ASP194
4.739
|
|||||
| Ligand Name: 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Aminopyrrolidine Factor Xa inhibitor | PDB:2VVU | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [41] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H22 or .H222 or .H223 or :3H22;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 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:218 or .A:220 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
|
LYS96
4.039
GLU97
3.193
THR98
3.074
TYR99
3.698
PHE174
3.612
ILE175
4.502
ASP189
3.262
ALA190
3.381
CYS191
3.967
GLN192
3.627
SER195
3.926
|
|||||
| Ligand Name: L-Alpha-Glutamyl-N-{(1s)-4-{[amino(Iminio)methyl]amino}-1-[(1s)-2-Chloro-1-Hydroxyethyl]butyl}glycinamide | Ligand Info | |||||
| Structure Description | Anti-FX Fab of mim8 in complex with human FXa | PDB:7AHU | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [44] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF65 KVRVGDRNTE 75 QEEGGEAVHE85 VEVVIKHNRF95 TKETYDFDIA105 VLRLKTPITF115 RMNVAPACLP 125 ERDWAESTLM135 TQKTGIVSGF145 GRTHEKGRQS155 TRLKMLEVPY165 VDRNSCKLSS 175 SFIITQNMFC185 AGYDTKQEDA195 CQGDSGGPHV205 TRFKDTYFVT215 GIVSWGEGCA 225 RKGKYGIYTK235 VTAFLKWIDR245 SMKT
|
|||||
|
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 .C:42 or .C:57 or .C:58 or .C:61 or .C:99 or .C:100 or .C:177 or .C:194 or .C:195 or .C:196 or .C:197 or .C:198 or .C:199 or .C:200 or .C:201 or .C:218 or .C:219 or .C:220 or .C:221 or .C:222 or .C:223 or .C:224 or .C:225 or .C:230 or .C:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS42
4.540
HIS57
1.431
CYS58
4.041
GLN61
3.972
THR99
4.973
TYR100
3.439
PHE177
3.516
ASP194
2.439
ALA195
2.511
CYS196
3.726
GLN197
3.718
GLY198
4.214
ASP199
4.881
|
|||||
| Ligand Name: N-{n'-(2-Methyl-1-Benzofuran-5-Yl)-N-[(3s)-2-Oxo-1-(2-Oxo-2-Pyrrolidin-1-Ylethyl)azepan-3-Yl]carbamimidoyl}pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | PDB:3K9X | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [45] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTRGLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MBM or .MBM2 or .MBM3 or :3MBM;style chemicals stick;color identity;select .B:97 or .B:98 or .B:99 or .B:147 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:218 or .B:220 or .B:222 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
|
GLU97
4.075
THR98
3.239
TYR99
3.483
GLU147
3.626
PHE174
3.652
ASP189
3.748
ALA190
3.614
CYS191
3.795
GLN192
3.407
SER195
3.666
VAL213
2.997
|
|||||
| Ligand Name: (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate | Ligand Info | |||||
| Structure Description | Crystal structure of human FXA in complex with methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate | PDB:3ENS | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [46] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTRGLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ENS or .ENS2 or .ENS3 or :3ENS;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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:218 or .B:220 or .B:222 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
|
LYS96
4.860
GLU97
3.690
THR98
3.427
TYR99
3.504
ARG143
4.016
GLU147
3.373
PHE174
3.940
ASP189
3.500
ALA190
3.079
CYS191
3.597
GLN192
2.966
SER195
4.177
|
|||||
| Ligand Name: 6-Chloro-N-((3s)-2-Oxo-1-(2-Oxo-2-((5s)-8-Oxo-5,6-Dihydro-1h-1,5-Methanopyrido[1,2-A][1,5]diazocin-3(2h,4h,8h)-Yl)ethyl)piperidin-3-Yl)naphthalene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide | PDB:3SW2 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [47] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FI1 or .FI12 or .FI13 or :3FI1;style chemicals stick;color identity;select .B:96 or .B:97 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:218 or .B:220 or .B:225 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
|
LYS96
3.788
GLU97
3.222
THR98
3.701
TYR99
3.493
PHE174
3.422
ASP189
3.733
ALA190
3.639
CYS191
4.135
GLN192
2.836
SER195
3.616
VAL213
3.478
|
|||||
| 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 | FACTOR XA INHIBITOR COMPLEX | PDB:1G2L | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [48] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF65 KVRVGDRNTE 75 QEEGGEAVHE85 VEVVIKHNRF95 TKETYDFDIA105 VLRLKTPITF115 RMNVAPACLP 125 ERDWAESTLM135 TQKTGIVSGF145 GRTHEKGRQS155 TRLKMLEVPY165 VDRNSCKLSS 175 SFIITQNMFC185 AGYDTKQEDA195 CQGDSGGPHV205 TRFKDTYFVT215 GIVSWGEGCA 225 RKGKYGIYTK235 VTAFLKWIDR245 SMKTR
|
|||||
|
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 .A:57 or .A:97 or .A:98 or .A:99 or .A:100 or .A:177 or .A:178 or .A:194 or .A:195 or .A:196 or .A:197 or .A:198 or .A:200 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:230 or .A:231 or .A:232 or .A:233; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.024
LYS97
4.598
GLU98
3.156
THR99
3.141
TYR100
3.399
PHE177
3.387
ILE178
4.916
ASP194
2.555
ALA195
3.212
CYS196
3.820
GLN197
3.597
GLY198
4.627
SER200
3.066
|
|||||
| Ligand Name: (2S)-(3'-Amidino-3-biphenyl)-5-(4-pyridylamino)pentanoic acid | Ligand Info | |||||
| Structure Description | FACTOR XA COMPLEXED WITH A SYNTHETIC INHIBITOR FX-2212A,(2S)-(3'-AMIDINO-3-BIPHENYLYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID | PDB:1XKA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [6] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4PP or .4PP2 or .4PP3 or :34PP;style chemicals stick;color identity;select .C:61 or .C:97 or .C:98 or .C:99 or .C:174 or .C:175 or .C:189 or .C:190 or .C:191 or .C:192 or .C:195 or .C:213 or .C:214 or .C:215 or .C:216 or .C:217 or .C:218 or .C:220 or .C:221 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
|
GLN61
4.059
GLU97
3.300
THR98
3.102
TYR99
3.405
PHE174
3.361
ILE175
4.981
ASP189
2.534
ALA190
3.107
CYS191
3.754
GLN192
3.158
SER195
3.331
VAL213
3.748
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-[[(1E)-2-(4-Chlorophenyl)ethenyl]sulfonyl]-4-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazine | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M54471 | PDB:1IQM | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [49] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMK or .XMK2 or .XMK3 or :3XMK;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:180 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:218 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
|
GLU97
2.910
THR98
3.109
TYR99
4.147
PHE174
3.486
ILE175
4.182
MET180
4.682
ASP189
3.344
ALA190
3.561
CYS191
3.661
GLN192
3.275
SER195
3.820
|
|||||
| Ligand Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-[(E)-hydroxyiminomethyl]-1-pyridin-4-ylpiperidin-4-yl]methyl]piperazin-2-one | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55159 | PDB:1IQG | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [50] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XME or .XME2 or .XME3 or :3XME;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:180 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 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
|
GLU97
3.264
THR98
3.280
TYR99
3.767
PHE174
3.385
ILE175
4.424
MET180
4.915
ASP189
3.283
ALA190
3.283
CYS191
3.777
GLN192
3.119
GLY193
4.993
SER195
3.622
|
|||||
| Ligand Name: 4-[[4-[(6-Chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinyl]carbonyl]morpholine | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55192 | PDB:1IQN | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [51] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMC or .XMC2 or .XMC3 or :3XMC;style chemicals stick;color identity;select .A:61 or .A:96 or .A:97 or .A:98 or .A:99 or .A:147 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 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
|
GLN61
3.916
LYS96
4.327
GLU97
3.058
THR98
3.061
TYR99
3.957
GLU147
4.971
PHE174
3.469
ASP189
3.255
ALA190
3.411
CYS191
3.800
GLN192
3.033
GLY193
4.785
|
|||||
| Ligand Name: 4-[[(1E)-2-(4-Chlorophenyl)ethenyl]sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M54476 | PDB:1IQL | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [52] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMJ or .XMJ2 or .XMJ3 or :3XMJ;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 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
|
GLU97
3.175
THR98
3.511
TYR99
3.855
PHE174
3.322
ILE175
4.679
ASP189
3.267
ALA190
3.361
CYS191
3.538
GLN192
3.025
GLY193
4.810
SER195
4.361
|
|||||
| Ligand Name: (-)-7-[(6-Chloro-2-naphthalenyl)sulfonyl]tetrahydro-8A-(methoxymethyl)-1'-(4-pyridinyl)-spiro[5H-oxazolo[3,2-A]pyrazine-2(3H),4'-piperidin]-5-one | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55532 | PDB:1IOE | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [53] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMA or .XMA2 or .XMA3 or :3XMA;style chemicals stick;color identity;select .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 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
|
LYS96
3.683
GLU97
2.970
THR98
2.854
TYR99
4.040
PHE174
3.385
ASP189
2.930
ALA190
3.493
CYS191
3.506
GLN192
2.987
GLY193
4.941
SER195
3.562
|
|||||
| Ligand Name: 4-[(2R)-3-[[(6-Chloro-2-naphthalenyl)sulfonyl]amino]-1-oxo-2-[[[1-(4-pyridinyl)-4-piperidinyl]methyl]amino]propyl]-thiomorpholine-1,1-dioxide | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55590 | PDB:1IQE | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [54] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMB or .XMB2 or .XMB3 or :3XMB;style chemicals stick;color identity;select .A:57 or .A:61 or .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:218 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
3.320
GLN61
2.901
LYS96
4.159
GLU97
2.988
THR98
2.725
TYR99
3.077
ARG143
4.825
GLU147
4.642
PHE174
3.265
ASP189
2.607
ALA190
3.253
CYS191
3.261
|
|||||
| Ligand Name: 4-[(6-Chloro-2-naphthalenyl)sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl] methyl]-2-piperazinecarboxylic acid | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55125 | PDB:1IQI | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [55] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMG or .XMG2 or .XMG3 or :3XMG;style chemicals stick;color identity;select .A:57 or .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:225 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
4.434
LYS96
4.678
GLU97
3.234
THR98
3.710
TYR99
3.569
PHE174
2.915
ASP189
3.214
ALA190
2.599
CYS191
3.398
GLN192
2.752
GLY193
4.657
SER195
4.046
|
|||||
| Ligand Name: 4-[(6-Chloro-2-naphthalenyl)sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55124 | PDB:1IQJ | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [56] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMH or .XMH2 or .XMH3 or :3XMH;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:220 or .A:222 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
|
GLU97
3.228
THR98
3.132
TYR99
4.301
PHE174
3.406
ILE175
4.922
ASP189
3.115
ALA190
3.544
CYS191
3.802
GLN192
3.125
GLY193
4.275
SER195
3.748
|
|||||
| Ligand Name: 4-[(6-Chloro-2-naphthalenyl)sulfonyl]-1-[[4-hydroxymethyl-1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55143 | PDB:1IQH | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [57] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMF or .XMF2 or .XMF3 or :3XMF;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:225 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
|
GLU97
3.392
THR98
3.300
TYR99
3.111
PHE174
3.641
ILE175
4.090
ASP189
3.264
ALA190
3.480
CYS191
3.766
GLN192
3.020
GLY193
4.631
SER195
3.344
|
|||||
| Ligand Name: 4-{[1-Methyl-5-(2-methyl-benzoimidazol-1-ylmethyl)-1H-benzoimidazol-2-ylmethyl]-amino}-benzamidine | Ligand Info | |||||
| Structure Description | FACTOR XA INHIBITOR COMPLEX | PDB:1G2M | ||||
| Method | X-ray diffraction | Resolution | 3.02 Å | Mutation | No | [48] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
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 .A:57 or .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 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
2.908
LYS96
4.261
GLU97
3.921
THR98
3.315
TYR99
3.300
PHE174
3.665
ILE175
4.906
ASP189
2.495
ALA190
3.106
CYS191
3.386
GLN192
3.851
GLY193
4.892
SER195
3.132
|
|||||
| Ligand Name: (2R)-4-[(6-Chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55165 | PDB:1IQF | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [58] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMD or .XMD2 or .XMD3 or :3XMD;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:147 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 or .A:225 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
|
GLU97
3.583
THR98
3.033
TYR99
3.902
GLU147
4.863
PHE174
3.490
ASP189
3.074
ALA190
3.197
CYS191
3.630
GLN192
2.962
GLY193
4.460
SER195
3.653
VAL213
3.637
|
|||||
| Ligand Name: 4-[(6-Chloro-2-naphthalenyl)sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone | Ligand Info | |||||
| Structure Description | Human coagulation factor Xa in complex with M55113 | PDB:1IQK | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [59] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKTR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XMI or .XMI2 or .XMI3 or :3XMI;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 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
|
GLU97
3.048
THR98
2.886
TYR99
3.479
PHE174
3.377
ILE175
4.669
ASP189
3.317
ALA190
3.820
CYS191
3.716
GLN192
3.253
GLY193
4.940
SER195
3.683
VAL213
3.375
|
|||||
| Ligand Name: (3as,4r,5s,8as,8br)-4-[5-(5-Chlorothiophen-2-Yl)-1,2-Oxazol-3-Yl]-2-[3-[1-(2-Hydroxyethyl)pyrrolidin-1-Ium-1-Yl]propyl]-4,6,7,8,8a,8b-Hexahydro-3ah-Pyrrolo[3,4-A]pyrrolizine-1,3-Dione | Ligand Info | |||||
| Structure Description | FACTOR XA - CATION INHIBITOR COMPLEX | PDB:2Y5F | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [60] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XWG or .XWG2 or .XWG3 or :3XWG;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:174 or .A:175 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:218 or .A:220 or .A:221 or .A:225 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
|
LYS96
3.773
GLU97
2.878
THR98
2.530
TYR99
2.525
ARG143
2.808
GLU147
3.106
PHE174
2.681
ILE175
4.912
ASP189
2.606
ALA190
3.403
CYS191
3.090
GLN192
2.362
GLY193
4.374
ASP194
4.900
|
|||||
| Ligand Name: 3-[(3as,4r,5s,8as,8br)-4-[5-(5-Chlorothiophen-2-Yl)-1,3-Oxazol-2-Yl]-1,3-Dioxo-4,6,7,8,8a,8b-Hexahydro-3ah-Pyrrolo[3,4-A]pyrrolizin-2-Yl]propyl-Trimethyl-Azanium | Ligand Info | |||||
| Structure Description | FACTOR XA - CATION INHIBITOR COMPLEX | PDB:2Y5G | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [60] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJD or .FJD2 or .FJD3 or :3FJD;style chemicals stick;color identity;select .A:41 or .A:57 or .A:61 or .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 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
|
PHE41
4.954
HIS57
2.878
GLN61
2.784
LYS96
3.135
GLU97
2.401
THR98
2.613
TYR99
2.424
PHE174
2.862
ASP189
2.461
ALA190
3.198
CYS191
2.954
GLN192
2.214
GLY193
3.702
|
|||||
| Ligand Name: 3-[(3as,4r,5s,8as,8br)-4-[2-(5-Chlorothiophen-2-Yl)-1,3-Oxazol-4-Yl]-1,3-Dioxo-4,6,7,8,8a,8b-Hexahydro-3ah-Pyrrolo[3,4-A]pyrrolizin-2-Yl]propyl-Trimethyl-Azanium | Ligand Info | |||||
| Structure Description | FACTOR XA - CATION INHIBITOR COMPLEX | PDB:2Y5H | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [60] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGEQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y5H or .Y5H2 or .Y5H3 or :3Y5H;style chemicals stick;color identity;select .A:57 or .A:61 or .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:225 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
3.560
GLN61
3.932
LYS96
3.401
GLU97
2.442
THR98
2.878
TYR99
2.397
PHE174
2.747
ASP189
2.789
ALA190
3.171
CYS191
2.945
GLN192
2.066
GLY193
4.569
SER195
4.084
|
|||||
| Ligand Name: (2r,4r)-N~1~-(4-Chlorophenyl)-N~2~-[3-Fluoro-2'-(Methylsulfonyl)biphenyl-4-Yl]-4-Methoxypyrrolidine-1,2-Dicarboxamide | Ligand Info | |||||
| Structure Description | Factor XA inhibitor | PDB:2PR3 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [61] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .237 or .2372 or .2373 or :3237;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:174 or .A:175 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:222 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
|
LYS96
3.873
GLU97
3.458
THR98
3.151
TYR99
3.878
PHE174
3.232
ILE175
4.966
ASP189
3.650
ALA190
3.469
CYS191
3.839
GLN192
3.491
SER195
4.197
|
|||||
| Ligand Name: (R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one | Ligand Info | |||||
| Structure Description | Factor XA in complex with the inhibitor (R)-6-(2'-((3- HYDROXYPYRROLIDIN-1-YL)METHYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN- 7(4H)-ONE | PDB:3FFG | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [62] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FFG or .FFG2 or .FFG3 or :3FFG;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:174 or .A:175 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:218 or .A:220 or .A:221 or .A:222 or .A:225 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS96
3.605
GLU97
3.408
THR98
3.088
TYR99
3.475
ARG143
3.342
GLU146
3.513
PHE174
3.548
ILE175
4.821
ASP189
2.718
ALA190
3.124
CYS191
3.850
GLN192
3.315
SER195
3.227
|
|||||
| Ligand Name: N-(2-(((5-Chloro-2-pyridinyl)amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide | Ligand Info | |||||
| Structure Description | Factor XA in complex with the inhibitor N-(2-(((5-chloro-2-pyridinyl) amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide | PDB:3CEN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [63] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FXA or .FXA2 or .FXA3 or :3FXA;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 or .A:220 or .A:222 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
|
LYS96
3.897
GLU97
3.364
THR98
3.166
TYR99
3.685
ARG143
4.475
GLU146
3.766
PHE174
3.718
ASP189
3.688
ALA190
3.652
CYS191
3.336
GLN192
2.655
SER195
4.306
|
|||||
| Ligand Name: 3-Chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido)cyclohexyl)-1H-indole-6-carboxamide | Ligand Info | |||||
| Structure Description | Factor xa in complex with the inhibitor 3-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide | PDB:2P94 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [64] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ME4 or .ME42 or .ME43 or :3ME4;style chemicals stick;color identity;select .A:96 or .A:97 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:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:225 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
|
LYS96
3.768
GLU97
3.384
THR98
3.444
TYR99
3.591
PHE174
3.592
ASP189
3.042
ALA190
3.382
CYS191
4.089
GLN192
3.159
GLY193
4.686
SER195
3.633
|
|||||
| Ligand Name: (2r,4s)-N^1^-(4-Chlorophenyl)-4-(2,4-Difluorophenyl)-4-Hydroxy-N^2^-(2-Oxo-2h-1,3'-Bipyridin-6'-Yl)pyrrolidine-1,2-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | PDB:2W3I | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [65] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L1C or .L1C2 or .L1C3 or :3L1C;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:148 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:222 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
|
LYS96
3.931
GLU97
3.455
THR98
3.310
TYR99
3.740
ARG143
3.986
GLU147
3.360
LYS148
3.879
PHE174
3.552
ASP189
3.741
ALA190
3.536
CYS191
4.025
GLN192
3.333
|
|||||
| Ligand Name: 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | The discovery of glycine and related amino acid-based factor xa inhibitors | PDB:2Q1J | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [66] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131 TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FXI or .FXI2 or .FXI3 or :3FXI;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:174 or .A:175 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:225 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
|
LYS96
3.685
GLU97
3.310
THR98
3.255
TYR99
3.591
ARG143
4.271
GLU147
3.532
PHE174
3.399
ILE175
4.748
ASP189
3.850
ALA190
3.595
CYS191
4.038
GLN192
3.179
|
|||||
| Ligand Name: 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Factor XA in complex with the inhibitor 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC602) | PDB:3M37 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M37 or .M372 or .M373 or :3M37;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 or .A:220 or .A:221; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS96
3.327
GLU97
3.341
THR98
3.220
TYR99
3.159
ARG143
3.380
GLU146
3.120
PHE174
3.601
ASP189
2.930
ALA190
2.881
CYS191
3.647
GLN192
3.241
|
|||||
| Ligand Name: 5-chloro-N-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)ethyl)thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Factor xa in complex with the inhibitor 5-chloro-N-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)ethyl)thiophene-2-carboxamide | PDB:2P93 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [64] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ME1 or .ME12 or .ME13 or :3ME1;style chemicals stick;color identity;select .A:96 or .A:97 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:218 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
|
||||||
| Ligand Name: (2r,4s)-N^1^-(4-Chlorophenyl)-N^2^-[2-Fluoro-4-(2-Oxopyridin-1(2h)-Yl)phenyl]-4-Hydroxy-4-Phenylpyrrolidine-1,2-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | PDB:2W3K | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [65] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L1D or .L1D2 or .L1D3 or :3L1D;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:222 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
|
LYS96
3.738
GLU97
3.412
THR98
3.292
TYR99
3.501
ARG143
3.358
GLU147
3.323
PHE174
3.561
ASP189
3.901
ALA190
3.501
CYS191
3.928
GLN192
3.556
SER195
4.274
|
|||||
| Ligand Name: 3-[6-{2'-[(Dimethylamino)methyl]biphenyl-4-Yl}-7-Oxo-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Pyrazolo[3,4-C]pyridin-1-Yl]benzamide | Ligand Info | |||||
| Structure Description | Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide | PDB:2G00 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [67] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4QC or .4QC2 or .4QC3 or :34QC;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:147 or .A:174 or .A:175 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:218 or .A:220 or .A:225 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
|
LYS96
3.147
GLU97
3.142
THR98
3.009
TYR99
3.747
ARG143
3.408
GLU146
3.199
LYS147
4.585
PHE174
3.478
ILE175
4.869
ASP189
2.919
ALA190
3.427
CYS191
3.534
GLN192
3.119
|
|||||
| Ligand Name: 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one | Ligand Info | |||||
| Structure Description | FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one | PDB:3CS7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [68] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LG0 or .LG02 or .LG03 or :3LG0;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 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
|
LYS96
3.589
GLU97
3.436
THR98
3.435
TYR99
3.656
ARG143
3.204
GLU146
3.389
PHE174
3.900
ASP189
3.639
ALA190
3.171
CYS191
3.523
GLN192
3.433
|
|||||
| Ligand Name: 5-Chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido) cyclopentyl)thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Factor xa in complex with the inhibitor 5-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido) cyclopentyl)thiophene-2-carboxamide | PDB:2P95 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [64] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ME5 or .ME52 or .ME53 or :3ME5;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 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
|
LYS96
3.971
GLU97
3.475
THR98
3.107
TYR99
3.471
ARG143
4.921
GLU146
4.646
PHE174
3.801
ASP189
3.546
ALA190
3.425
CYS191
3.997
GLN192
3.475
|
|||||
| Ligand Name: 6-(2'-(Methylsulfonyl)biphenyl-4-YL)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one | Ligand Info | |||||
| Structure Description | Factor xa in complex with the inhibitor 6-(2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6- dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one | PDB:3KQC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [62] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGK or .LGK2 or .LGK3 or :3LGK;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:174 or .A:175 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:218 or .A:220 or .A:221 or .A:222 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
|
LYS96
3.461
GLU97
3.285
THR98
3.073
TYR99
3.632
ARG143
3.390
GLU146
3.489
PHE174
3.409
ILE175
4.922
ASP189
2.665
ALA190
3.191
CYS191
3.785
GLN192
2.848
SER195
3.350
|
|||||
| Ligand Name: O-Benzyl-N-(Benzylsulfonyl)-D-Seryl-N-[(4-Carbamimidoylphenyl)methyl]glycinamide | Ligand Info | |||||
| Structure Description | Human factor Xa in complex with synthetic inhibitor benzylsulfonyl-dSer(Benzyl)-Gly-4-amidinobenzylamide | PDB:5K0H | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [69] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124A ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6PK or .6PK2 or .6PK3 or :36PK;style chemicals stick;color identity;select .A:57 or .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 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 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
3.496
LYS96
4.130
GLU97
3.270
THR98
3.279
TYR99
3.423
ARG143
3.316
GLU147
3.403
PHE174
3.459
ASP189
2.604
ALA190
3.294
CYS191
3.567
GLN192
3.712
GLY193
4.746
|
|||||
| Ligand Name: (R)-2-(3-Adamantan-1-YL-ureido)-3-(3-carbamimidoyl-phenyl)-N-phenethyl-propionamide | Ligand Info | |||||
| Structure Description | Factor XA in complex with (R)-2-(1-ADAMANTYLCARBAMOYLAMINO)-3-(3-CARBAMIDOYL-PHENYL)-N-PHENETHYL-PROPIONIC ACID AMIDE | PDB:3LIW | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [70] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RUP or .RUP2 or .RUP3 or :3RUP;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 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
|
LYS96
4.372
GLU97
2.999
THR98
3.984
TYR99
3.784
ARG143
3.205
GLU146
3.297
PHE174
3.305
ASP189
2.685
ALA190
3.204
CYS191
3.635
GLN192
3.007
SER195
3.754
|
|||||
| Ligand Name: N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Factor xa in complex with the inhibitor n-(3-fluoro-2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1h- pyrazole-5-carboxamide | PDB:3KQB | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [62] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGJ or .LGJ2 or .LGJ3 or :3LGJ;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:174 or .A:175 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:218 or .A:220 or .A:221 or .A:222 or .A:225 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS96
3.340
GLU97
3.302
THR98
3.053
TYR99
3.746
ARG143
3.431
GLU146
3.488
PHE174
3.340
ILE175
4.902
ASP189
2.743
ALA190
3.196
CYS191
3.655
GLN192
2.840
SER195
3.212
|
|||||
| Ligand Name: 1-(3-Amino-1,2-Benzisoxazol-5-Yl)-6-(4-{2-[(Dimethylamino)methyl]-1h-Imidazol-1-Yl}-2-Fluorophenyl)-7-Fluoro-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | X-ray Structure of FXa in complex with 7-fluoroindazole | PDB:2RA0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [71] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNJ or .JNJ2 or .JNJ3 or :3JNJ;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:147 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:218 or .A:220 or .A:221 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
|
LYS96
3.372
GLU97
2.577
THR98
3.141
TYR99
3.280
ARG143
3.968
GLU146
2.563
LYS147
4.758
PHE174
3.822
ASP189
2.765
ALA190
3.136
CYS191
3.517
GLN192
3.386
SER195
3.565
|
|||||
| Ligand Name: 3-Methyl-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-YL)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one | Ligand Info | |||||
| Structure Description | Factor xa in complex with the inhibitor 3-methyl-1-(3-(5- oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'- (pyrrolidin-1-ylmethyl)biphenyl-4-yl)-5,6-dihydro-1h- pyrazolo[3,4-c]pyridin-7(4h)-one | PDB:3KQE | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [62] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGM or .LGM2 or .LGM3 or :3LGM;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:222 or .A:225 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS96
3.463
GLU97
3.348
THR98
3.072
TYR99
3.649
ARG143
4.244
GLU146
4.537
PHE174
3.350
ILE175
4.739
ASP189
2.931
ALA190
3.201
CYS191
3.659
GLN192
3.188
GLY193
4.978
|
|||||
| Ligand Name: 3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-YL)methyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of factor Xa in complex with 50 | PDB:2BMG | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [72] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1H or .I1H2 or .I1H3 or :3I1H;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:147 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:222 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
|
LYS96
4.247
GLU97
3.208
THR98
3.099
TYR99
3.542
ARG143
3.930
GLU147
3.095
PHE174
3.597
ASP189
3.524
ALA190
3.071
CYS191
3.550
GLN192
3.495
SER195
3.336
|
|||||
| Ligand Name: 1-(3-(5-Oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)phenyl)-6-(2'-(pyrrolidin-1-ylmethyl)biphenyl-4-YL)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-C]pyridin-7(4H)-one | Ligand Info | |||||
| Structure Description | Factor xa in complex with the inhibitor 1-(3-(5-oxo-4,5- dihydro-1h-1,2,4-triazol-3-yl)phenyl)-6-(2'-(pyrrolidin-1- ylmethyl)biphenyl-4-yl)-3-(trifluoromethyl)-5,6-dihydro- 1h-pyrazolo[3,4-c]pyridin-7(4h)-one | PDB:3KQD | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [62] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGL or .LGL2 or .LGL3 or :3LGL;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:146 or .A:174 or .A:175 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:218 or .A:220 or .A:221 or .A:222 or .A:225 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS96
3.295
GLU97
3.495
THR98
3.234
TYR99
3.477
ARG143
3.547
GLU146
3.508
PHE174
3.501
ILE175
4.766
ASP189
2.882
ALA190
3.083
CYS191
3.627
GLN192
3.277
SER195
3.164
|
|||||
| Ligand Name: 3-Chloro-N-(4-chloro-2-{[(5-chloropyridin-2-YL)amino]carbonyl}-6-methoxyphenyl)-4-[(1-methyl-1H-imidazol-2-YL)methyl]thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human factor XA complexed with 3-chloro-N-(4-chloro-2-{[(5-chloropyridin-2-yl)amino]carbonyl}-6-methoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide {Pfizer 320663} | PDB:2P3U | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [73] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .663 or .6632 or .6633 or :3663;style chemicals stick;color identity;select .B:96 or .B:97 or .B:98 or .B:99 or .B:143 or .B:146 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:218 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
|
LYS96
3.494
GLU97
3.166
THR98
3.355
TYR99
3.541
ARG143
3.771
GLU146
3.189
PHE174
3.578
ASP189
3.499
ALA190
3.272
CYS191
3.962
GLN192
3.813
|
|||||
| Ligand Name: 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide | Ligand Info | |||||
| Structure Description | Factor XA in complex with a cis-1,2-diaminocyclohexane derivative | PDB:3IIT | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [74] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D14 or .D142 or .D143 or :3D14;style chemicals stick;color identity;select .A:97 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:218 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
|
||||||
| Ligand Name: N-[2-({[(5-Chlorothiophen-2-Yl)carbonyl]amino}methyl)phenyl]-5-Methyl-4,5,6,7-Tetrahydro[1,3]thiazolo[5,4-C]pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | factor Xa in complex with D46-5241 | PDB:3TK6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [75] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D46 or .D462 or .D463 or :3D46;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:218 or .A:220 or .A:222 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
|
LYS96
4.890
GLU97
3.499
THR98
3.524
TYR99
3.472
ARG143
3.922
GLU147
3.653
PHE174
3.608
ASP189
3.403
ALA190
3.445
CYS191
3.918
GLN192
3.738
SER195
4.017
|
|||||
| Ligand Name: N-(2-{[(5-Chloro-1h-Indol-2-Yl)carbonyl]amino}phenyl)-5-Methyl-4,5,6,7-Tetrahydro[1,3]thiazolo[5,4-C]pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Factor Xa in complex with a phenylenediamine derivative | PDB:3Q3K | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [76] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D90 or .D902 or .D903 or :3D90;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:218 or .A:220 or .A:225 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
|
GLU97
3.700
THR98
3.738
TYR99
3.525
ARG143
4.267
GLU147
3.918
PHE174
3.816
ASP189
3.366
ALA190
3.279
CYS191
3.885
GLN192
3.350
SER195
4.011
|
|||||
| Ligand Name: 3-Chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of 3-chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide Complexed with Human Factor Xa | PDB:1MQ5 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [13] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XLC or .XLC2 or .XLC3 or :3XLC;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 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:218 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
|
LYS96
2.934
GLU97
2.874
THR98
4.663
TYR99
3.426
ARG143
3.652
GLU146
3.426
PHE174
3.538
ASP189
3.504
ALA190
3.610
CYS191
3.935
GLN192
3.693
|
|||||
| Ligand Name: N-((1R,2S,5S)-2-(5-Chloro-1H-indole-2-carboxamido)-5-(dimethylcarbamoyl)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-C]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | FACTOR XA IN COMPLEX WITH THE INHIBITOR (1S,2R,4S)-N1-[(5-chloroindol-2-yl)carbonyl]-4-(N,N-dimethylcarbamoyl)-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine | PDB:2EI8 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [77] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DT8 or .DT82 or .DT83 or :3DT8;style chemicals stick;color identity;select .A:97 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:218 or .A:220 or .A:225 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
|
||||||
| Ligand Name: (2R)-4-[(6-Chloro-2-naphthyl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-C]pyridin-2-YL)carbonyl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Factor Xa in complex with the inhibitor 1-[6-methyl-4,5,6,7-tetrahydrothiazolo(5,4-c)pyridin-2-yl] carbonyl-2-carbamoyl-4-(6-chloronaphth-2-ylsulphonyl)piperazine | PDB:1V3X | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [78] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D76 or .D762 or .D763 or :3D76;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:147 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:222 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
|
LYS96
4.854
GLU97
3.268
THR98
3.306
TYR99
3.421
GLU147
4.994
PHE174
3.553
ASP189
3.600
ALA190
3.303
CYS191
3.667
GLN192
3.004
GLY193
4.853
SER195
3.115
|
|||||
| Ligand Name: 2-({4-[(5-Chloro-1H-indol-2-YL)sulfonyl]piperazin-1-YL}carbonyl)thieno[3,2-B]pyridine 4-oxide | Ligand Info | |||||
| Structure Description | Factor Xa in complex with the inhibitor 2-[[4-[(5-chloroindol-2-yl)sulfonyl]piperazin-1-yl] carbonyl]thieno[3,2-b]pyridine n-oxide | PDB:2D1J | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [79] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D01 or .D012 or .D013 or :3D01;style chemicals stick;color identity;select .A:96 or .A:97 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:218 or .A:220 or .A:225 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
|
LYS96
4.957
GLU97
3.095
THR98
3.953
TYR99
3.444
PHE174
3.504
ASP189
3.601
ALA190
3.483
CYS191
3.846
GLN192
3.269
SER195
3.772
VAL213
3.607
|
|||||
| Ligand Name: 4-{3-[(4-Chlorophenyl)amino]-3-Oxopropyl}-3-({[5-(Propan-2-Yl)-4,5,6,7-Tetrahydro[1,3]thiazolo[5,4-C]pyridin-2-Yl]carbonyl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Factor Xa in complex with D102-4380 | PDB:3TK5 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [80] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
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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 .D1Q or .D1Q2 or .D1Q3 or :3D1Q;style chemicals stick;color identity;select .A:96 or .A:97 or .A:98 or .A:99 or .A:143 or .A:147 or .A:148 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:218 or .A:220 or .A:222 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
|
LYS96
3.441
GLU97
3.101
THR98
3.166
TYR99
3.501
ARG143
4.856
GLU147
2.981
LYS148
3.312
PHE174
3.780
ASP189
3.429
ALA190
3.273
CYS191
3.894
GLN192
3.679
|
|||||
| Ligand Name: 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one | Ligand Info | |||||
| Structure Description | DesGla-XaS195A Bound to Aptamer 11F7t and Rivaroxaban | PDB:5VOF | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [81] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHERQSTR154 LKMLEVPYVD164 RNSCKLSSSF 174 IITQNMFCAG184 YDTKQEDACQ192 GDAGGPHVTR202 FKDTYFVTGI212 VSWGEGCARK 223 GKYGIYTKVT232 AFLKWIDRSM242 K
|
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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 .CFL or .CFL2 or .CFL3 or :3CFL;style chemicals stick;color identity;select .H:91 or .H:92 or .H:93 or .H:236 or .H:237 or .H:240; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(5-Chloroindol-2-YL)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-YL)pyrimidin-2-YL]carbonyl]piperazine | Ligand Info | |||||
| Structure Description | Factor Xa in complex with the inhibitor 4-[(5-chloroindol-2-yl)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-yl) pyrimidin-2-yl]carbonyl]piperazine | PDB:1WU1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [79] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
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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 .D91 or .D912 or .D913 or :3D91;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:174 or .A:175 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 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
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GLU97
2.904
THR98
2.966
TYR99
3.493
PHE174
3.367
ILE175
4.842
ASP189
3.366
ALA190
3.548
CYS191
3.919
GLN192
3.191
GLY193
4.763
SER195
3.930
|
|||||
| Ligand Name: N-((1R,2R)-2-(5-Chloro-1H-indole-2-carboxamido)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-C]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | FACTOR XA IN COMPLEX WITH THE INHIBITOR trans-N1-[(5-Chloroindol-2-yl)carbonyl]-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine | PDB:2EI7 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [82] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D93 or .D932 or .D933 or :3D93;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:143 or .A:147 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:218 or .A:220 or .A:222 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
|
GLU97
3.809
THR98
3.434
TYR99
3.582
ARG143
4.605
GLU147
3.763
PHE174
3.720
ASP189
3.226
ALA190
3.357
CYS191
3.889
GLN192
3.491
SER195
4.356
|
|||||
| Ligand Name: N-((1R,2S)-2-(5-chloro-1H-indole-2-carboxamido)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | FACTOR XA IN COMPLEX WITH THE INHIBITOR (-)-cis-N1-[(5-Chloroindol-2-yl)carbonyl]-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine | PDB:2EI6 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [83] |
| PDB Sequence |
IVGGQECKDG
25 ECPWQALLIN35 EENEGFCGGT45 ILSEFYILTA55 AHCLYQAKRF64 KVRVGDRNTE 74 QEEGGEAVHE84 VEVVIKHNRF94 TKETYDFDIA104 VLRLKTPITF114 RMNVAPACLP 124 ERDWAESTLM131B TQKTGIVSGF141 GRTHEKGRQS152 TRLKMLEVPY162 VDRNSCKLSS 172 SFIITQNMFC182 AGYDTKQEDA190 CQGDSGGPHV200 TRFKDTYFVT210 GIVSWGEGCA 221 RKGKYGIYTK230 VTAFLKWIDR240 SMK
|
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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 .D92 or .D922 or .D923 or :3D92;style chemicals stick;color identity;select .A:96 or .A:97 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:218 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
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| Ligand Name: (3~{R})-3-methyl-2-oxidanylidene-pentanedioic acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 3-methyl-2-oxoglutarate, and factor X substrate peptide fragment(39mer-4Ser) | PDB:6YYX | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | Yes | [16] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
|
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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 .Q1Z or .Q1Z2 or .Q1Z3 or :3Q1Z;style chemicals stick;color identity;select .B:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-Fluoranylpyridine-2,4-dicarboxylic acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 3-fluoropyridine-2,4-dicarboxylic acid, and factor X substrate peptide fragment (39mer-4Ser) | PDB:7BMI | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [84] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
|
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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 .U4B or .U4B2 or .U4B3 or :3U4B;style chemicals stick;color identity;select .B:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Fluoropyridine-2,4-dicarboxylic acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 5-fluoropyridine-2,4-dicarboxylic acid, and factor X substrate peptide fragment (39mer-4Ser) | PDB:7BMJ | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [84] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
|
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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 .U4Q or .U4Q2 or .U4Q3 or :3U4Q;style chemicals stick;color identity;select .B:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (3~{R})-3-ethyl-2-oxidanylidene-pentanedioic acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 3-ethyl-2-oxoglutarate, and factor X substrate peptide fragment(39mer-4Ser) | PDB:6Z6Q | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | Yes | [16] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
|
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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 .QA8 or .QA82 or .QA83 or :3QA8;style chemicals stick;color identity;select .B:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-oxalyl-alpha-methylalanine | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, N-oxalyl-alpha-methylalanine, and factor X substrate peptide fragment(39mer-4Ser) | PDB:6Z6R | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [16] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
|
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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 .UQK or .UQK2 or .UQK3 or :3UQK;style chemicals stick;color identity;select .B:103; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,2-Dimethyl-4-oxidanylidene-pentanedioic acid | Ligand Info | |||||
| Structure Description | Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 4,4-dimethyl-2-oxoglutarate, and factor X substrate peptide fragment(39mer-4Ser) | PDB:6YYY | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [16] |
| PDB Sequence |
GKCKDGLGEY
108 TCTSLEGF
|
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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 .Q1W or .Q1W2 or .Q1W3 or :3Q1W;style chemicals stick;color identity;select .B:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of the novel antithrombotic agent 5-chloro-N-({(5S)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carb... J Med Chem. 2005 Sep 22;48(19):5900-8. | ||||
| REF 2 | Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS... J Med Chem. 2007 Nov 1;50(22):5339-56. | ||||
| REF 3 | Selective and dual action orally active inhibitors of thrombin and factor Xa. Bioorg Med Chem Lett. 2007 May 15;17(10):2927-30. | ||||
| REF 4 | Discovery of a tetrahydropyrimidin-2(1H)-one derivative (TAK-442) as a potent, selective, and orally active factor Xa inhibitor. J Med Chem. 2010 May 13;53(9):3517-31. | ||||
| REF 5 | Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4034-41. | ||||
| REF 6 | Structural basis for chemical inhibition of human blood coagulation factor Xa. Proc Natl Acad Sci U S A. 1998 Jun 9;95(12):6630-5. | ||||
| REF 7 | Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem. 2005 Mar 24;48(6):1729-44. | ||||
| REF 8 | Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa. Biochemistry. 2000 Oct 17;39(41):12534-42. | ||||
| REF 9 | Discovery of 1-(2-aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a potent, selective, and orally bioavailable factor Xa inhibitor(1). J Med Chem. 2003 Dec 4;46(25):5298-315. | ||||
| REF 10 | 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett. 2006 Aug 1;16(15):4141-7. | ||||
| REF 11 | The discovery of (2R,4R)-N-(4-chlorophenyl)-N- (2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PD 0348292), an orally efficacious factor Xa inhibitor. Chem Biol Drug Des. 2007 Aug;70(2):100-12. | ||||
| REF 12 | Thiophene-anthranilamides as highly potent and orally available factor Xa inhibitors. J Med Chem. 2007 Jun 28;50(13):2967-80. | ||||
| REF 13 | Crystal structures of two potent nonamidine inhibitors bound to factor Xa. Biochemistry. 2002 Dec 31;41(52):15514-23. | ||||
| REF 14 | Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in complex with Mn, NOG and Factor X peptide fragment (39mer-4Ser) | ||||
| REF 15 | Aspartate/asparagine-beta-hydroxylase: a high-throughput mass spectrometric assay for discovery of small molecule inhibitors. Sci Rep. 2020 May 26;10(1):8650. | ||||
| REF 16 | Synthesis of 2-oxoglutarate derivatives and their evaluation as cosubstrates and inhibitors of human aspartate/asparagine-beta-hydroxylase. doi:10.1039/D0SC04301J. | ||||
| REF 17 | TBA | ||||
| REF 18 | Structure and property based design of factor Xa inhibitors: biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs. Bioorg Med Chem Lett. 2008 Jan 1;18(1):28-33. | ||||
| REF 19 | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs. Bioorg Med Chem Lett. 2011 Mar 15;21(6):1582-7. | ||||
| REF 20 | Factor Xa complex with GTC000441 | ||||
| REF 21 | Structure- and property-based design of factor Xa inhibitors: pyrrolidin-2-ones with acyclic alanyl amides as P4 motifs. Bioorg Med Chem Lett. 2006 Dec 1;16(23):5953-7. | ||||
| REF 22 | Factor Xa complex with GTC000006 | ||||
| REF 23 | Factor Xa complex with GTC000398 | ||||
| REF 24 | Factor Xa complex with GTC000102 | ||||
| REF 25 | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs. Bioorg Med Chem Lett. 2010 Jan 15;20(2):618-22. | ||||
| REF 26 | Arylsulfonamides: a study of the relationship between activity and conformational preferences for a series of factor Xa inhibitors. Bioorg Med Chem Lett. 2006 Nov 15;16(22):5731-5. | ||||
| REF 27 | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs. Bioorg Med Chem Lett. 2011 Mar 15;21(6):1588-92. | ||||
| REF 28 | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs. Bioorg Med Chem Lett. 2008 Jan 1;18(1):23-7. | ||||
| REF 29 | Factor Xa complex with GTC000422 | ||||
| REF 30 | Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides. J Med Chem. 2007 Apr 5;50(7):1546-57. | ||||
| REF 31 | Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa. J Med Chem. 2002 Jun 20;45(13):2749-69. | ||||
| REF 32 | Molecular structures of human factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket. J Med Chem. 2003 Feb 27;46(5):685-90. | ||||
| REF 33 | Design and synthesis of orally active pyrrolidin-2-one-based factor Xa inhibitors. Bioorg Med Chem Lett. 2006 Jul 15;16(14):3784-8. | ||||
| REF 34 | Optimization of the beta-aminoester class of factor Xa inhibitors. Part 2: Identification of FXV673 as a potent and selective inhibitor with excellent In vivo anticoagulant activity. Bioorg Med Chem Lett. 2002 Jun 17;12(12):1671-4. | ||||
| REF 35 | Crystal structures of human factor Xa complexed with potent inhibitors. J Med Chem. 2000 Aug 24;43(17):3226-32. | ||||
| REF 36 | Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: a study combining structure-activity relationship and X-ray crystallography. J Med Chem. 2005 Jul 14;48(14):4511-25. | ||||
| REF 37 | 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a selective and potent orally active dual thrombin and factor Xa inhibitor. J Med Chem. 2013 Dec 12;56(23):9441-56. | ||||
| REF 38 | Fragment deconstruction of small, potent factor Xa inhibitors: exploring the superadditivity energetics of fragment linking in protein-ligand complexes. Angew Chem Int Ed Engl. 2012 Jan 23;51(4):905-11. | ||||
| REF 39 | X-ray structure of active site-inhibited clotting factor Xa. Implications for drug design and substrate recognition. J Biol Chem. 1996 Nov 22;271(47):29988-92. | ||||
| REF 40 | Cation-pi interactions at the active site of factor Xa: dramatic enhancement upon stepwise N-alkylation of ammonium ions. Angew Chem Int Ed Engl. 2009;48(4):811-4. | ||||
| REF 41 | Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit. Eur J Med Chem. 2009 Jul;44(7):2787-95. | ||||
| REF 42 | Quantification of cation-pi interactions in protein-ligand complexes: crystal-structure analysis of Factor Xa bound to a quaternary ammonium ion ligand. Angew Chem Int Ed Engl. 2005 Jul 11;44(28):4400-4. | ||||
| REF 43 | Discovery of a factor Xa inhibitor (3R,4R)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide] 4-[[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide] as a clinical candidate. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5313-9. | ||||
| REF 44 | A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice. Blood. 2021 Oct 7;138(14):1258-1268. | ||||
| REF 45 | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577. Bioorg Med Chem Lett. 2009 Dec 15;19(24):6882-9. | ||||
| REF 46 | Design, structure-activity relationships, X-ray crystal structure, and energetic contributions of a critical P1 pharmacophore: 3-chloroindole-7-yl-based factor Xa inhibitors. J Med Chem. 2008 Dec 11;51(23):7541-51. | ||||
| REF 47 | Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors. Bioorg Med Chem Lett. 2011 Dec 15;21(24):7516-21. | ||||
| REF 48 | Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors. Structure. 2001 Jan 10;9(1):29-37. | ||||
| REF 49 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 50 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 51 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 52 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 53 | Factor Xa Specific Inhibitor That Induces the Novel Binding Model In Complex With Human FXa | ||||
| REF 54 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 55 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 56 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 57 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 58 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 59 | Factor Xa Specific Inhibitor that Induces the Novel Binding Model in Complex with Human Fxa | ||||
| REF 60 | Molecular recognition at the active site of factor Xa: cation-Pi interactions, stacking on planar peptide surfaces, and replacement of structural water. Chemistry. 2012 Jan 2;18(1):213-22. | ||||
| REF 61 | Structure-based drug design of pyrrolidine-1, 2-dicarboxamides as a novel series of orally bioavailable factor Xa inhibitors. Chem Biol Drug Des. 2007 Jun;69(6):444-50. | ||||
| REF 62 | Phenyltriazolinones as potent factor Xa inhibitors. Bioorg Med Chem Lett. 2010 Feb 15;20(4):1373-7. | ||||
| REF 63 | Structure-activity relationships of anthranilamide-based factor Xa inhibitors containing piperidinone and pyridinone P4 moieties. Bioorg Med Chem Lett. 2008 May 1;18(9):2845-9. | ||||
| REF 64 | SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4419-27. | ||||
| REF 65 | Exploration of 4,4-disubstituted pyrrolidine-1,2-dicarboxamides as potent, orally active Factor Xa inhibitors with extended duration of action. Bioorg Med Chem. 2009 Mar 15;17(6):2501-11. | ||||
| REF 66 | The discovery of glycine and related amino acid-based factor Xa inhibitors. Bioorg Med Chem. 2006 Jul 1;14(13):4379-92. | ||||
| REF 67 | Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5584-9. | ||||
| REF 68 | Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa. Bioorg Med Chem Lett. 2008 Jul 15;18(14):4118-23. | ||||
| REF 69 | New substrate analogue inhibitors of factor Xa containing 4-amidinobenzylamide as P1 residue: part 1. Med Chem. 2006 Jul;2(4):349-61. | ||||
| REF 70 | (R)-3-Amidinophenylalanine-derived inhibitors of factor Xa with a novel active-site binding mode. Biol Chem. 2002 Jul-Aug;383(7-8):1185-91. | ||||
| REF 71 | 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem. 2008 Jan 24;51(2):282-97. | ||||
| REF 72 | Structural requirements for factor Xa inhibition by 3-oxybenzamides with neutral P1 substituents: combining X-ray crystallography, 3D-QSAR, and tailored scoring functions. J Med Chem. 2005 May 5;48(9):3290-312. | ||||
| REF 73 | Crystal structure of human factor XA complexed with 3-chloro-N-(4-chloro-2-{[(5-chloropyridin-2-yl)amino]carbonyl}-6-methoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide {Pfizer 320663} | ||||
| REF 74 | Design, synthesis, and SAR of cis-1,2-diaminocyclohexane derivatives as potent factor Xa inhibitors. Part II: exploration of 6-6 fused rings as alternative S1 moieties. Bioorg Med Chem. 2009 Dec 15;17(24):8221-33. | ||||
| REF 75 | Zwitter ionic potent durable orally active Factor Xa inhibitor. | ||||
| REF 76 | Design, synthesis and SAR of novel ethylenediamine and phenylenediamine derivatives as factor Xa inhibitors. Bioorg Med Chem Lett. 2011 Apr 1;21(7):2133-40. | ||||
| REF 77 | Discovery of N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-yl)carbonyl]amino}-5-[(dimethylamino)carbonyl]cyclohexyl}-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide hydrochloride: A Novel, Potent and Orally Active Direct Inhibitor of Factor Xa | ||||
| REF 78 | Synthesis and conformational analysis of a non-amidine factor Xa inhibitor that incorporates 5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine as S4 binding element. J Med Chem. 2004 Oct 7;47(21):5167-82. | ||||
| REF 79 | Design, synthesis, and biological activity of non-basic compounds as factor Xa inhibitors: SAR study of S1 and aryl binding sites. Bioorg Med Chem. 2005 Jun 2;13(12):3927-54. | ||||
| REF 80 | Zwitter ionic potent durable orally active Factor Xa inhibitor. | ||||
| REF 81 | Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass. Nat Biotechnol. 2018 Aug;36(7):606-613. | ||||
| REF 82 | Cycloalkanediamine derivatives as novel blood coagulation factor Xa inhibitors | ||||
| REF 83 | Cycloalkanediamine derivatives as novel blood coagulation factor Xa inhibitors. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4683-8. | ||||
| REF 84 | Fluorinated derivatives of pyridine-2,4-dicarboxylate are potent inhibitors of human 2-oxoglutarate dependent oxygenases. doi:10.1016/j.jfluchem.2021.109804. | ||||
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