Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T51843 | Target Info | |||
| Target Name | Virus RNA-dependent RNA polymerase (Viru RdRP) | ||||
| Synonyms | HCV NS5B; HCV p68 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | Viru RdRP | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (1S,4R,6R,9E,12E,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-9,12-diene-4-carboxamide | Ligand Info | |||
| Canonical SMILES | CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)NC5(CC5CCC=CCC=CC(C(=O)N4C3)NC(=O)C6=NN(C=C6)C)C(=O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC | ||||
| InChI | 1S/C41H51N7O9S/c1-24(2)56-34-21-33(28-14-15-32(55-6)25(3)35(28)43-34)57-27-20-31-37(50)44-41(39(52)46-58(53,54)40(4)17-18-40)22-26(41)12-10-8-7-9-11-13-30(38(51)48(31)23-27)42-36(49)29-16-19-47(5)45-29/h7-8,11,13-16,19,21,24,26-27,30-31H,9-10,12,17-18,20,22-23H2,1-6H3,(H,42,49)(H,44,50)(H,46,52)/b8-7+,13-11+/t26-,27-,30+,31+,41-/m1/s1 | ||||
| InChIKey | ZHIQOLBHZJFLCW-QVARATBXSA-N | ||||
| PubChem Compound ID | 137347948 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4I33 Crystal structure of HCV NS3/4A R155K protease complexed with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
APITAYSQQT
10 RGLLGCIITS20 LTGRDKNQVD30 GEVQVLSTAT40 QSFLATCVNG50 VCWTVYHGAG 60 SKTLAGPKGP70 ITQMYTNVDQ80 DLVGWPAPPG90 ARSMTPCTCG100 SSDLYLVTRH 110 ADVIPVRRRG120 DSRGSLLSPR130 PVSYLKGSSG140 GPLLCPSGHV150 VGIFKAAVCT 160 RGVAKAVDFI170 PVESMETTMR180 AS
|
|||||
|
|
GLN41
3.498
SER42
3.600
PHE43
3.490
VAL55
4.650
TYR56
3.412
HIS57
3.099
GLY58
3.628
VAL78
3.292
ASP79
3.362
GLN80
4.545
ASP81
3.468
ARG123
4.700
VAL132
4.000
|
|||||
| PDB ID: 4I31 Crystal structure of HCV NS3/NS4A protease complexed with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [1] |
| PDB Sequence |
APITAYSQQT
10 RGLLGCIITS20 LTGRDKNQVD30 GEVQVLSTAT40 QSFLATCVNG50 VCWTVYHGAG 60 SKTLAGPKGP70 ITQMYTNVDQ80 DLVGWPAPPG90 ARSMTPCTCG100 SSDLYLVTRH 110 ADVIPVRRRG120 DSRGSLLSPR130 PVSYLKGSSG140 GPLLCPSGHV150 VGIFRAAVCT 160 RGVAKAVDFI170 PVESMETTMR180 AS
|
|||||
|
|
GLN41
3.269
SER42
3.525
PHE43
3.534
VAL55
4.533
TYR56
3.329
HIS57
3.153
GLY58
3.510
VAL78
3.408
ASP79
3.274
GLN80
4.288
ASP81
3.595
VAL132
3.488
|
|||||
| PDB ID: 4I32 Crystal structure of HCV NS3/4A D168V protease complexed with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
APITAYSQQT
10 RGLLGCIITS20 LTGRDKNQVD30 GEVQVLSTAT40 QSFLATCVNG50 VCWTVYHGAG 60 SKTLAGPKGP70 ITQMYTNVDQ80 DLVGWPAPPG90 ARSMTPCTCG100 SSDLYLVTRH 110 ADVIPVRRRG120 DSRGSLLSPR130 PVSYLKGSSG140 GPLLCPSGHV150 VGIFRAAVCT 160 RGVAKAVVFI170 PVESMETTMR180 AS
|
|||||
|
|
GLN41
3.278
SER42
3.647
PHE43
3.465
VAL55
4.647
TYR56
3.842
HIS57
3.172
GLY58
3.616
VAL78
3.428
ASP79
3.188
GLN80
4.067
ASP81
3.285
VAL132
3.292
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular mechanism by which a potent hepatitis C virus NS3-NS4A protease inhibitor overcomes emergence of resistance. J Biol Chem. 2013 Feb 22;288(8):5673-81. | ||||
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