Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40492 | Target Info | |||
| Target Name | Hepatitis C virus NS3 helicase (HCV NS3) | ||||
| Synonyms | HCV Hepacivirin; HCV NS3P; HCV p70 | ||||
| Target Type | Successful Target | ||||
| Gene Name | HCV NS3 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Vaniprevir | Ligand Info | |||||
| Structure Description | Crystal structure of NS3/4A protease variant R155K in complex with vaniprevir | PDB:3SU4 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSVVIVGRIN
999 LSGDTAYAQQ1009 TRGEEGCQET1019 SQTGRDKNQV1029 EGEVQIVSTA1039 TQTFLATSIN 1049 GVLWTVYHGA1059 GTRTIASPKG1069 PVTQMYTNVD1079 KDLVGWQAPQ1089 GSRSLTPCTC 1099 GSSDLYLVTR1109 HADVIPVRRR1119 GDSRGSLLSP1129 RPISYLKGSA1139 GGPLLCPAGH 1149 AVGIFKAAVS1159 TRGVAKAVDF1169 IPVESLETTM1179 RS
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GLN1041
3.562
THR1042
3.858
PHE1043
3.396
VAL1055
4.134
HIS1057
3.065
GLY1058
3.587
VAL1078
3.368
ASP1079
3.520
LYS1080
4.422
ASP1081
3.485
ARG1123
3.390
ILE1132
3.711
|
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| Ligand Name: (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide | Ligand Info | |||||
| Structure Description | HCV NS3 Protease Domain with ketoamide inhibitor | PDB:3KN2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
APITAYAQQT
10 RGLLGCIITS20 LTGRDKNQVE30 GEVQIVSTAT40 QTFLATCING50 VCWTVYHGAG 60 TRTIASPKGP70 VIQMYTNVDQ80 DLVGWPAPQG90 SRSLTPCTCG100 SSDLYLVTRH 110 ADVIPVRRRG120 DSRGSLLSPR130 PISYLKGSSG140 GPLLCPAGHA150 VGLFRAAVCT 160 RGVAKAVDFI170 PVENLETTMR180 S
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| Ligand Name: ({1-[1-Carbamoyl-phenyl-methyl)-carbamoyl]-methyl}-aminooxalyl)-butylcarbamoyl)-3-methyl-butylcarbamoyl)-cyclohexyl-methyl)-carbamic acid isobutyl ester | Ligand Info | |||||
| Structure Description | Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound | PDB:2A4G | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
APITAYAQQT
10 RGLLGCIITS20 LTGRDKNQVE30 GEVQIVSTAT40 QTFLATCING50 VCWTVYHGAG 60 TRTIASPKGP70 VIQMYTNVDQ80 DLVGWPAPQG90 SRSLTPCTCG100 SSDLYLVTRH 110 ADVIPVRRRG120 DSRGSLLSPR130 PISYLKGSSG140 GPLLCPAGHA150 VGLFRAAVCT 160 RGVAKAVDFI170 PVENLETTMR180 S
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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 .UNH or .UNH2 or .UNH3 or :3UNH;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:43 or .A:55 or .A:57 or .A:109 or .A:123 or .A:132 or .A:133 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR40
4.227
GLN41
3.279
THR42
2.912
PHE43
3.893
VAL55
4.487
HIS57
2.609
ARG109
4.241
ARG123
3.056
ILE132
3.948
SER133
5.000
LEU135
3.965
|
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| Ligand Name: N-[(2R,3S)-1-((2S)-2-{[(Cyclopentylamino)carbonyl]amino}-3-methylbutanoyl)-2-(1-formyl-1-cyclobutyl)pyrrolidinyl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN: NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND PYRROLIDINE-5,5-TRANSLACTAM INHIBITOR | PDB:1RTL | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [4] |
| PDB Sequence |
APITAYAQQT
10 RGLLGCIITS20 LTGRDKNQVE30 GEVQIVSTAT40 QTFLATCING50 VCWTVYHGAG 60 TRTIASPKGP70 VIQMYTNVDQ80 DLVGWPAPQG90 SRSLTPCTCG100 SSDLYLVTRH 110 ADVIPVRRRG120 DSRGSLLSPR130 PISYLKGSSG140 GPLLCPAGHA150 VGLFRAAVCT 160 RGVTKAVDFI170 PVENLETTMR180
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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 .CPX or .CPX2 or .CPX3 or :3CPX;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:55 or .A:57 or .A:58 or .A:123 or .A:132 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (2r,6s,12z,13as,14ar,16as)-6-[(Tert-Butoxycarbonyl)amino]-14a-[(Cyclopropylsulfonyl)carbamoyl]-5,16-Dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-Hexadecahydrocyclopropa[e]pyrrolo[1,2-A][1,4]diazacyclopentadecin-2-Yl 4-Fluoro-2h-Isoindole-2-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of the designed protein DNCR2/danoprevir/NS3a complex | PDB:6N4N | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [5] |
| PDB Sequence |
KKGSVVIVGR
997 INLSGDTAYA1007 QQTRGEEGCQ1017 ETSQTGRDKN1027 QVEGEVQIVS1037 TATQTFLATS 1047 INGVLWTVYH1057 GAGTRTIASP1067 KGPVTQMYTN1077 VDKDLVGWQA1087 PQGSRSLTPC 1097 TCGSSDLYLV1107 TRHADVIPVR1117 RRGDSRGSLL1127 SPRPISYLKG1137 SAGGPLLCPA 1147 GHAVGIFRAA1157 VSTRGVAKAV1167 DFIPVESLET1177 TMRSP
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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 .TSV or .TSV2 or .TSV3 or :3TSV;style chemicals stick;color identity;select .A:1041 or .A:1042 or .A:1043 or .A:1055 or .A:1057 or .A:1058 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1123 or .A:1132 or .A:1135 or .A:1136 or .A:1137 or .A:1138 or .A:1139 or .A:1154 or .A:1155 or .A:1156 or .A:1157 or .A:1158 or .A:1159 or .A:1168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN1041
3.774
THR1042
4.135
PHE1043
3.496
VAL1055
3.860
HIS1057
3.155
GLY1058
3.721
VAL1078
4.028
ASP1079
3.260
LYS1080
4.105
ASP1081
3.673
ARG1123
3.783
ILE1132
3.782
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The molecular basis of drug resistance against hepatitis C virus NS3/4A protease inhibitors. PLoS Pathog. 2012;8(7):e1002832. | ||||
| REF 2 | P4 capped amides and lactams as HCV NS3 protease inhibitors with improved potency and DMPK profile. Bioorg Med Chem Lett. 2010 Jan 15;20(2):567-70. | ||||
| REF 3 | Hepatitis C virus NS3-4A serine protease inhibitors: SAR of P'2 moiety with improved potency. Bioorg Med Chem Lett. 2005 Oct 1;15(19):4180-4. | ||||
| REF 4 | Pyrrolidine-5,5-trans-lactams. 4. Incorporation of a P3/P4 urea leads to potent intracellular inhibitors of hepatitis C virus NS3/4A protease. Org Lett. 2003 Nov 27;5(24):4627-30. | ||||
| REF 5 | Multi-input chemical control of protein dimerization for programming graded cellular responses. Nat Biotechnol. 2019 Oct;37(10):1209-1216. | ||||
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