Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T41141 | Target Info | |||
| Target Name | Cathepsin L (CTSL) | ||||
| Synonyms | Major excreted protein; MEP; Cathepsin L1; CTSL1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CTSL | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 3-Sulfinoalanine | Ligand Info | |||||
| Structure Description | Exploring inhibitor binding at the S subsites of cathepsin L | PDB:3BC3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSWAFSAT31 GALEGQMFRK41 TGRLISLSEQ51 NLVDCSGPQG 61 NEGCNGGLMD71 YAFQYVQDNG81 GLDSEESYPY91 EATEESCKYN101 PKYSVANDTG 111 FVDIPKQEKA121 LMKAVATVGP131 ISVAIDAGHE141 SFLFYKEGIY151 FEPDCSSEDM 161 DHGVLVVGYG171 FESNKYWLVK186 NSWGEEWGMG196 GYVKMAKDRR206 NHCGIASAAS 216 YPTV
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-Propanol | Ligand Info | |||||
| Structure Description | Structure of mutant human cathepsin L, engineered for GAG binding | PDB:6JD0 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
TLTFDHSLEA
10 QWTKWKAMHN20 RLYGMNEEGW30 RRAVWEKNMK40 MIELHNQEYR50 EGKHSFTMAM 60 NAFGDMTSEE70 FRQVMNGFNR81 KPRKGKVFQE91 PLFYEAPRSV101 DWRKKGYVTP 111 VKNQGQCGSS121 WAFSATGALE131 GQMFRKTGRL141 ISLSEQNLVD151 CSGPQGNEGC 161 NGGYMDYAFQ171 YVQDNGGLDS181 EESYPYEATE191 ESCKYNPKYS201 VANDTGFVDI 211 PKQEKALMKA221 VATVGPISVA231 IDAGHESFLF241 YKEGIYFEPD251 CSSEDLDHAV 261 LVVGYGFEST271 ESNNKYWLVK282 NSWGEEWGNK292 GYVKMAKDRR302 NHCGIASLAS 312 YPTV
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GLN11
3.647
LEU22
2.910
VAL34
2.167
LYS37
2.678
ASN38
1.954
MET39
3.332
MET41
3.804
ILE42
2.527
GLU43
3.144
ASN46
4.296
MET58
4.032
ALA59
2.188
MET60
1.932
ASN61
4.770
GLY64
4.844
MET66
3.164
THR67
4.291
SER68
4.269
PHE71
2.567
ARG72
3.238
GLN73
4.360
VAL74
2.207
MET75
1.846
ASN76
1.765
GLY77
3.859
LYS85
3.928
GLY86
2.139
LYS87
1.945
THR110
2.997
PRO111
2.071
VAL112
4.331
LYS113
2.030
ASN114
1.888
GLN115
2.023
CYS118
3.264
GLY119
1.850
SER120
2.378
SER121
1.566
TRP122
2.259
ALA123
4.588
PHE124
2.851
PHE135
3.651
GLY139
3.010
ARG140
2.206
LEU141
1.808
ILE142
2.944
SER143
2.280
GLU146
4.614
ASN162
4.671
GLY163
2.977
GLY164
4.708
GLN171
2.685
GLN174
2.512
GLU182
2.961
TYR187
2.871
THR206
3.311
GLY207
2.273
PHE208
2.020
VAL209
4.979
LYS213
2.643
ALA234
4.669
GLY235
2.384
HIS236
3.756
GLU237
2.295
LEU240
2.326
PHE241
3.043
SER254
2.182
GLU255
2.404
ASP258
2.664
HIS259
2.583
ALA260
3.772
TRP285
3.988
GLY286
4.942
ARG302
4.210
ASN303
1.755
GLY306
4.291
ALA308
4.815
SER309
3.090
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| Ligand Name: Z-Phe-Tyr(tBu)-diazomethylketone | Ligand Info | |||||
| Structure Description | Structural Basis for Irreversible Inhibition of Human Cathepsin L by a Diazomethylketone Inhibitor | PDB:3OF9 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [3] |
| PDB Sequence |
EAPRSVDWRE
10 KGYVTPVKNQ20 GQCGSCWAFS30 ATGALEGQMF40 RKTGRLISLS50 EQNLVDCSGP 60 QGNEGCNGGL70 MDYAFQYVQD80 NGGLDSEESY90 PYEATEESCK100 YNPKYSVAND 110 TGFVDIPKQE120 KALMKAVATV130 GPISVAIDAG140 HESFLFYKEG150 IYFEPDCSSE 160 DMDHGVLVVG170 YGFESTESDN180 NKYWLVKNSW190 GEEWGMGGYV200 KMAKDRRNHC 210 GIASAASYPT220 V
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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 .I0X or .I0X2 or .I0X3 or :3I0X;style chemicals stick;color identity;select .A:20 or .A:23 or .A:24 or .A:25 or .A:26 or .A:27 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:73 or .A:136 or .A:139 or .A:140 or .A:145 or .A:162 or .A:163 or .A:164 or .A:165 or .A:190 or .A:215; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN20
2.946
CYS23
4.208
GLY24
2.985
SER25
3.201
CYS26
1.794
TRP27
3.215
GLY62
3.442
ASN63
4.920
GLU64
3.567
ASN67
4.492
GLY68
3.092
GLY69
2.695
LEU70
3.466
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| Ligand Name: Nalpha-[(Benzyloxy)carbonyl]-N-[(2s)-1-(4-Tert-Butoxyphenyl)-4-Hydroxy-3-Oxobutan-2-Yl]-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Structural Basis for Reversible and Irreversible Inhibition of Human Cathepsin L by their Respective Dipeptidyl Glyoxal and Diazomethylketone Inhibitors | PDB:3OF8 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
EAPRSVDWRE
10 KGYVTPVKNQ20 GQCGSCWAFS30 ATGALEGQMF40 RKTGRLISLS50 EQNLVDCSGP 60 QGNEGCNGGL70 MDYAFQYVQD80 NGGLDSEESY90 PYEATEESCK100 YNPKYSVAND 110 TGFVDIPKQE120 KALMKAVATV130 GPISVAIDAG140 HESFLFYKEG150 IYFEPDCSSE 160 DMDHGVLVVG170 YGFESTESDN180 NKYWLVKNSW190 GEEWGMGGYV200 KMAKDRRNHC 210 GIASAASYPT220 V
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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 .I0Y or .I0Y2 or .I0Y3 or :3I0Y;style chemicals stick;color identity;select .A:20 or .A:21 or .A:23 or .A:24 or .A:25 or .A:26 or .A:27 or .A:62 or .A:63 or .A:64 or .A:68 or .A:69 or .A:70 or .A:71 or .A:73 or .A:136 or .A:162 or .A:163 or .A:164 or .A:165 or .A:190 or .A:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN20
2.830
GLY21
4.834
CYS23
4.565
GLY24
4.188
SER25
4.386
CYS26
1.834
TRP27
3.426
GLY62
3.141
ASN63
4.768
GLU64
3.125
GLY68
3.305
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| Ligand Name: [4-[Cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide | Ligand Info | |||||
| Structure Description | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide | PDB:5MAE | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [4] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTNNKYW183 LVKNSWGEEW193 GMGGYVKMAK203 DRRNHCGIAS 213 AASYPTV
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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 .7KN or .7KN2 or .7KN3 or :37KN;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[1,3-Benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | Ligand Info | |||||
| Structure Description | CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | PDB:5MQY | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTNKYWL184 VKNSWGEEWG194 MGGYVKMAKD204 RRNHCGIASA 214 ASYPTV
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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 .GH4 or .GH42 or .GH43 or :3GH4;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s,4r)-1-[1-(4-Chlorophenyl)cyclopropyl]carbonyl-4-(2-Chlorophenyl)sulfonyl-N-[1-(Iminomethyl)cyclopropyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L WITH A NITRILE INHIBITOR | PDB:2YJC | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [6] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTSDNNK181 YWLVKNSWGE191 EWGMGGYVKM201 AKDRRNHCGI 211 ASAASYPTV
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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 .424 or .4242 or .4243 or :3424;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:134 or .A:135 or .A:136 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.991
CYS22
4.417
GLY23
2.839
SER24
3.469
CYS25
1.761
TRP26
2.583
GLY61
3.024
ASN62
3.392
GLU63
3.085
ASN66
4.111
GLY67
2.449
GLY68
2.497
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | PDB:6EZP | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | No | [7] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTNNKYW183 LVKNSWGEEW193 GMGGYVKMAK203 DRRNHCGIAS 213 AASYPTV
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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 .C3E or .C3E2 or .C3E3 or :3C3E;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~,N~6~-Bis(Biphenyl-4-Ylacetyl)-L-Lysyl-D-Arginyl-N-(2-Phenylethyl)-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 9) | PDB:3H8B | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESNKYWLV185 KNSWGEEWGM195 GGYVKMAKDR205 RNHCGIASAA 215 SYPTV
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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 .NSY or .NSY2 or .NSY3 or :3NSY;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:138 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.258
GLY20
3.820
GLN21
3.273
CYS22
3.365
GLY23
3.078
CYS25
3.332
TRP26
3.825
GLY61
3.622
ASN62
4.608
GLU63
3.539
CYS65
4.941
ASN66
3.732
GLY67
2.813
GLY68
2.747
LEU69
3.539
MET70
3.477
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| Ligand Name: (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | PDB:6F06 | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [7] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTESDNN180 KYWLVKNSWG190 EEWGMGGYVK200 MAKDRRNHCG 210 IASAASYPTV220
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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 .C7T or .C7T2 or .C7T3 or :3C7T;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.742
CYS22
4.610
GLY23
2.866
SER24
3.268
CYS25
2.981
TRP26
3.454
GLY61
3.702
ASN62
4.642
GLU63
2.925
CYS65
4.685
ASN66
3.506
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| Ligand Name: S-Benzyl-N-(Biphenyl-4-Ylacetyl)-L-Cysteinyl-N~5~-(Diaminomethyl)-D-Ornithyl-N-(2-Phenylethyl)-L-Tyrosinamide | Ligand Info | |||||
| Structure Description | Exploring inhibitor binding at the S subsites of cathepsin L | PDB:3BC3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSWAFSAT31 GALEGQMFRK41 TGRLISLSEQ51 NLVDCSGPQG 61 NEGCNGGLMD71 YAFQYVQDNG81 GLDSEESYPY91 EATEESCKYN101 PKYSVANDTG 111 FVDIPKQEKA121 LMKAVATVGP131 ISVAIDAGHE141 SFLFYKEGIY151 FEPDCSSEDM 161 DHGVLVVGYG171 FESNKYWLVK186 NSWGEEWGMG196 GYVKMAKDRR206 NHCGIASAAS 216 YPTV
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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 .OPT or .OPT2 or .OPT3 or :3OPT;style chemicals stick;color identity;select .A:19 or .A:20 or .A:22 or .A:23 or .A:26 or .A:61 or .A:62 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:138 or .A:139 or .A:144 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:193 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.032
GLY20
3.319
CYS22
4.417
GLY23
3.834
TRP26
4.237
GLY61
3.385
ASN62
4.510
GLU63
3.608
ASN66
3.975
GLY67
2.853
GLY68
2.933
LEU69
3.542
MET70
3.488
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|||||
| Ligand Name: N-(Biphenyl-4-Ylacetyl)-S-Methyl-L-Cysteinyl-D-Arginyl-N-(2-Phenylethyl)-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14) | PDB:3H8C | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSWAFSAT31 GALEGQMFRK41 TGRLISLSEQ51 NLVDCSGPQG 61 NEGCNGGLMD71 YAFQYVQDNG81 GLDSEESYPY91 EATEESCKYN101 PKYSVANDTG 111 FVDIPKQEKA121 LMKAVATVGP131 ISVAIDAGHE141 SFLFYKEGIY151 FEPDCSSEDM 161 DHGVLVVGYG171 FESNKYWLVK186 NSWGEEWGMG196 GYVKMAKDRR206 NHCGIASAAS 216 YPTV
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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 .NSZ or .NSZ2 or .NSZ3 or :3NSZ;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:26 or .A:61 or .A:62 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:138 or .A:139 or .A:144 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN18
3.536
GLN19
3.001
GLY20
2.758
GLN21
4.183
CYS22
3.367
GLY23
3.919
TRP26
4.015
GLY61
3.469
ASN62
4.430
GLU63
3.376
ASN66
3.376
GLY67
2.879
GLY68
2.793
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|||||
| Ligand Name: N~2~,N~6~-Bis(Biphenyl-4-Ylacetyl)-L-Lysyl-D-Arginyl-N-(2-Phenylethyl)-L-Tyrosinamide | Ligand Info | |||||
| Structure Description | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 4) | PDB:3H89 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESNKYWLV185 KNSWGEEWGM195 GGYVKMAKDR205 RNHCGIASAA 215 SYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NSX or .NSX2 or .NSX3 or :3NSX;style chemicals stick;color identity;select .A:19 or .A:20 or .A:22 or .A:23 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:138 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.881
GLY20
4.461
CYS22
4.233
GLY23
3.684
CYS25
3.090
TRP26
3.723
GLY61
3.286
ASN62
4.472
GLU63
3.753
ASN66
4.121
GLY67
2.884
GLY68
2.760
LEU69
3.582
MET70
3.592
TYR72
3.805
|
|||||
| Ligand Name: 4-[(4-Chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide | Ligand Info | |||||
| Structure Description | TRIAZINE CATHEPSIN INHIBITOR COMPLEX | PDB:4AXM | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [9] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESSDNNKY182 WLVKNSWGEE192 WGMGGYVKMA202 KDRRNHCGIA 212 SAASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V65 or .V652 or .V653 or :3V65;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L with AZ13010160 | PDB:3HWN | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [10] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDA 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFNKYWLVKN187 SWGEEWGMGG197 YVKMAKDRRN207 HCGIASAASY 217 PTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BD3 or .BD32 or .BD33 or :3BD3;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:114 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164 or .A:214 or .A:216; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.007
CYS22
4.892
GLY23
3.800
SER24
4.048
CYS25
1.769
TRP26
3.403
GLY61
3.535
ASN62
4.146
GLU63
3.199
ASN66
4.990
GLY67
3.273
GLY68
2.844
|
|||||
| Ligand Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L WITH A NITRILE INHIBITOR | PDB:2XU3 | ||||
| Method | X-ray diffraction | Resolution | 0.90 Å | Mutation | No | [11] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTESDNN180 KYWLVKNSWG190 EEWGMGGYVK200 MAKDRRNHCG 210 IASAASYPTV220
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XU3 or .XU32 or .XU33 or :3XU3;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:134 or .A:135 or .A:136 or .A:159 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.043
CYS22
4.621
GLY23
2.319
SER24
3.631
CYS25
1.807
TRP26
2.246
GLY61
3.132
ASN62
3.432
GLU63
3.776
CYS65
4.362
ASN66
3.689
GLY67
2.487
GLY68
2.305
|
|||||
| Ligand Name: ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine | Ligand Info | |||||
| Structure Description | CATHEPSIN L IN COMPLEX WITH 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile | PDB:5MAJ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [4] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTSDNNK181 YWLVKNSWGE191 EWGMGGYVKM201 AKDRRNHCGI 211 ASAASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7KH or .7KH2 or .7KH3 or :37KH;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L WITH A NITRILE INHIBITOR | PDB:2XU4 | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [11] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTNNKYW183 LVKNSWGEEW193 GMGGYVKMAK203 DRRNHCGIAS 213 AASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJT or .DJT2 or .DJT3 or :3DJT;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:134 or .A:135 or .A:136 or .A:159 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.074
CYS22
4.565
GLY23
2.374
SER24
3.574
CYS25
1.796
TRP26
2.223
GLY61
4.472
GLU63
2.523
CYS65
4.356
ASN66
3.332
GLY67
2.522
GLY68
2.291
LEU69
2.759
|
|||||
| Ligand Name: (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE | Ligand Info | |||||
| Structure Description | CATHEPSIN L WITH A NITRILE INHIBITOR | PDB:2YJ2 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [6] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTSDNNK181 YWLVKNSWGE191 EWGMGGYVKM201 AKDRRNHCGI 211 ASAASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YJ2 or .YJ22 or .YJ23 or :3YJ2;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:134 or .A:135 or .A:136 or .A:159 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.016
CYS22
4.411
GLY23
2.296
SER24
3.559
CYS25
1.770
TRP26
2.215
GLY61
3.123
ASN62
3.523
GLU63
3.068
CYS65
4.435
ASN66
3.324
GLY67
2.423
GLY68
2.340
|
|||||
| Ligand Name: Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide | Ligand Info | |||||
| Structure Description | Crystal structure of cathepsin L in complex with AZ12878478 | PDB:3HHA | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [12] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDA 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTESDNN180 KYWLVKNSWG190 EEWGMGGYVK200 MAKDRRNHCG 210 IASAASYPTV220
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NOW or .NOW2 or .NOW3 or :3NOW;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L WITH A NITRILE INHIBITOR | PDB:2YJ8 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [6] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTSDNNK181 YWLVKNSWGE191 EWGMGGYVKM201 AKDRRNHCGI 211 ASAASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YJ8 or .YJ82 or .YJ83 or :3YJ8;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:134 or .A:135 or .A:136 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.067
CYS22
4.430
GLY23
2.272
SER24
3.597
CYS25
1.781
TRP26
2.055
GLY61
3.121
ASN62
3.475
GLU63
3.107
CYS65
4.371
ASN66
3.527
GLY67
2.501
GLY68
2.181
|
|||||
| Ligand Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L WITH A NITRILE INHIBITOR | PDB:2YJ9 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [6] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFEDNNKYWL184 VKNSWGEEWG194 MGGYVKMAKD204 RRNHCGIASA 214 ASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YJ9 or .YJ92 or .YJ93 or :3YJ9;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:134 or .A:135 or .A:136 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.979
CYS22
4.465
GLY23
2.235
SER24
3.516
CYS25
1.755
TRP26
2.071
GLY61
3.153
ASN62
3.347
GLU63
2.623
CYS65
4.383
ASN66
3.414
GLY67
2.504
GLY68
2.320
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | PDB:5F02 | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [13] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESTSDNNK181 YWLVKNSWGE191 EWGMGGYVKM201 AKDRRNHCGI 211 ASAASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5T9 or .5T92 or .5T93 or :35T9;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:134 or .A:135 or .A:136 or .A:159 or .A:161 or .A:162 or .A:163 or .A:164 or .A:189 or .A:214; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.996
CYS22
4.494
GLY23
2.272
SER24
3.573
CYS25
1.761
TRP26
2.160
GLY61
2.892
ASN62
3.236
GLU63
2.857
CYS65
4.388
ASN66
3.367
GLY67
2.387
GLY68
2.317
|
|||||
| Ligand Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L WITH A NITRILE INHIBITOR | PDB:2XU5 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFEDNNKYWL184 VKNSWGEEWG194 MGGYVKMAKD204 RRNHCGIASA 214 ASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XU5 or .XU52 or .XU53 or :3XU5;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:134 or .A:135 or .A:136 or .A:161 or .A:162 or .A:163 or .A:164 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.926
CYS22
4.745
GLY23
3.464
SER24
3.736
CYS25
1.776
TRP26
3.538
GLY61
3.597
ASN62
4.906
GLU63
3.927
ASN66
4.189
GLY67
3.358
|
|||||
| Ligand Name: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | Ligand Info | |||||
| Structure Description | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | PDB:6EZX | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [7] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSCWAFSA30 TGALEGQMFR40 KTGRLISLSE50 QNLVDCSGPQ 60 GNEGCNGGLM70 DYAFQYVQDN80 GGLDSEESYP90 YEATEESCKY100 NPKYSVANDT 110 GFVDIPKQEK120 ALMKAVATVG130 PISVAIDAGH140 ESFLFYKEGI150 YFEPDCSSED 160 MDHGVLVVGY170 GFESDNNKYW183 LVKNSWGEEW193 GMGGYVKMAK203 DRRNHCGIAS 213 AASYPTV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7Q or .C7Q2 or .C7Q3 or :3C7Q;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:135 or .A:161 or .A:162 or .A:163 or .A:164 or .A:214; 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 | Exploring inhibitor binding at the S' subsites of cathepsin L. J Med Chem. 2008 Mar 13;51(5):1361-8. | ||||
| REF 2 | Structure-guided protein engineering of human cathepsin L for efficient collagenolytic activity. Protein Eng Des Sel. 2021 Feb 15;34:gzab005. | ||||
| REF 3 | Structural basis for reversible and irreversible inhibition of human cathepsin L by their respective dipeptidyl glyoxal and diazomethylketone inhibitors. J Struct Biol. 2011 Jan;173(1):14-9. | ||||
| REF 4 | Inhibition of the Cysteine Protease Human Cathepsin?L by Triazine Nitriles: Amide???Heteroarene Pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket. ChemMedChem. 2017 Feb 3;12(3):257-270. | ||||
| REF 5 | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. J Med Chem. 2017 Mar 23;60(6):2485-2497. | ||||
| REF 6 | Halogen bonding at the active sites of human cathepsin?L and MEK1 kinase: efficient interactions in different environments. ChemMedChem. 2011 Nov 4;6(11):2048-54. | ||||
| REF 7 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J Med Chem. 2018 Apr 26;61(8):3350-3369. | ||||
| REF 8 | A combined crystallographic and molecular dynamics study of cathepsin L retrobinding inhibitors. J Med Chem. 2009 Oct 22;52(20):6335-46. | ||||
| REF 9 | Optimization of triazine nitriles as rhodesain inhibitors: structure-activity relationships, bioisosteric imidazopyridine nitriles, and X-ray crystal structure analysis with human cathepsin L. ChemMedChem. 2013 Jun;8(6):967-75. | ||||
| REF 10 | Design of selective Cathepsin inhibitors. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4622-5. | ||||
| REF 11 | Systematic investigation of halogen bonding in protein-ligand interactions. Angew Chem Int Ed Engl. 2011 Jan 3;50(1):314-8. | ||||
| REF 12 | Dipeptidyl nitrile inhibitors of Cathepsin L. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4280-3. | ||||
| REF 13 | A Real-World Perspective on Molecular Design. J Med Chem. 2016 May 12;59(9):4087-102. | ||||
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