Structure of PDB 4k8b Chain B Binding Site BS03

Receptor Information
>4k8b Chain B (length=177) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVC
WTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSS
DLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVG
IFRAAVCTRGVAKAVDFVPVESMETTM
Ligand information
Ligand ID1RR
InChIInChI=1S/C38H47N5O7/c1-9-23-20-38(23,34(46)47)41-32(44)29-18-25(21-43(29)33(45)31(36(2,3)4)40-35(48)42-37(5,6)7)50-30-19-27(22-13-11-10-12-14-22)39-28-17-24(49-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,41,44)(H,46,47)(H2,40,42,48)/t23-,25-,29+,31-,38-/m1/s1
InChIKeyYRUPMLSBJQBAAC-LSSONSMQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C
CACTVS 3.370COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C]4(C[CH]4C=C)C(O)=O)cc(nc2c1)c5ccccc5
ACDLabs 12.01O=C(N5C(C(=O)NC1(C(=O)O)CC1/C=C)CC(Oc3c4ccc(OC)cc4nc(c2ccccc2)c3)C5)C(NC(=O)NC(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C
CACTVS 3.370COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(O)=O)cc(nc2c1)c5ccccc5
FormulaC38 H47 N5 O7
NameN-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
ChEMBLCHEMBL375800
DrugBank
ZINCZINC000028638422
PDB chain4k8b Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4k8b Ligand bioactive conformation plays a critical role in the design of drugs that target the hepatitis C virus NS3 protease.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y56 H57 D81 L135 K136 G137 S139 F154 R155 A156 A157
Binding residue
(residue number reindexed from 1)		Y54 H55 D79 L133 K134 G135 S137 F152 R153 A154 A155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H55 D79 G135 S137
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0019062 virion attachment to host cell
GO:0019087 transformation of host cell by virus
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0044423 virion component

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4k8b, PDBe:4k8b, PDBj:4k8b
PDBsum4k8b
PubMed24144444
UniProtQ0ZNA6

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