Structure of PDB 3kn2 Chain A Binding Site BS04

Receptor Information
>3kn2 Chain A (length=181) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCING
VCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCG
SSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHA
VGLFRAAVCTRGVAKAVDFIPVENLETTMRS
Ligand information
Ligand IDM66
InChIInChI=1S/C40H58N6O6/c1-8-14-28(34(48)36(50)41-18-9-2)42-35(49)33-31-27(40(31,6)7)22-46(33)37(51)32(26-20-24-15-10-11-16-25(24)21-26)44-38(52)43-29(39(3,4)5)23-45-19-13-12-17-30(45)47/h9-11,15-16,26-29,31-33H,2,8,12-14,17-23H2,1,3-7H3,(H,41,50)(H,42,49)(H2,43,44,52)/t27-,28-,29+,31-,32-,33-/m0/s1
InChIKeyCRMSMBCBPAEBQR-MUIHSLIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3Cc4ccccc4C3)NC(=O)N[C@H](CN5CCCCC5=O)C(C)(C)C
CACTVS 3.352CCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)N[CH](CN3CCCCC3=O)C(C)(C)C)C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C
CACTVS 3.352CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN3CCCCC3=O)C(C)(C)C)C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C
OpenEye OEToolkits 1.7.0CCCC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN1C(=O)C(C3Cc4ccccc4C3)NC(=O)NC(CN5CCCCC5=O)C(C)(C)C
FormulaC40 H58 N6 O6
Name
ChEMBL
DrugBank
ZINCZINC000058631870
PDB chain3kn2 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kn2 P4 capped amides and lactams as HCV NS3 protease inhibitors with improved potency and DMPK profile.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q41 H57 R123 I132 K136 G137 S139 R155 A156 A157 V158 C159
Binding residue
(residue number reindexed from 1)		Q41 H57 R123 I132 K136 G137 S139 R155 A156 A157 V158 C159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H57 D81 G137 S139
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019087 transformation of host cell by virus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kn2, PDBe:3kn2, PDBj:3kn2
PDBsum3kn2
PubMed20004570
UniProtP26664|POLG_HCV1 Genome polyprotein

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