Structure of PDB 1yvz Chain A Binding Site BS01

Receptor Information
>1yvz Chain A (length=548) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYSWTGALITPCSPEEEKLPINPLSNSLLRYHNKVYCTTSKSASLRAK
KVTFDRMQVLDAYYDSVLKDIKLAASKVSARLLTLEEACQLTPPHSARSK
YGFGAKEVRSLSGRAVNHIKSVWKDLLEDSQTPIPTTIMAKNEVFCVDPT
KGGKKAARLIVYPDLGVRVCEKMALYDVTQKLPQAVMGASYGFQYSPAQR
VEFLLKAWAEKKDPMGFSYDTRCFDSTVTERDIRTEESIYQACSLPEEAR
TAIHSLTERLYVGGPMFNSKGQSCGYRRCRASGVLTTSMGNTITCYVKAL
AACKAAGIVAPTMLVCGDDLVVISESQGTEEDERNLRAFTEAMTRYSAPP
GDPPRPEYDLELITSCSSNVSVALGPQGRRRYYLTRDPTTPIARAAWETV
RHSPVNSWLGNIIQYAPTIWVRMVLMTHFFSILMAQDTLDQNLNFEMYGS
VYSVSPLDLPAIIERLHGLDAFSLHTYTPHELTRVASALRKLGAPPLRAW
KSRARAVRASLISRGGRAAVCGRYLFNWAVKTKLKLTPLPEARLLDLS
Ligand information
Ligand IDJPC
InChIInChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
InChIKeyUKNZREOUDLFUFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)N(c1cc(sc1C(=O)O)c2ccccc2)C(=O)c3ccc(cc3Cl)Cl
ACDLabs 10.04O=C(O)c2sc(cc2N(C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3
FormulaC21 H17 Cl2 N O3 S
Name3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL355048
DrugBankDB03388
ZINCZINC000012503546
PDB chain1yvz Chain A Residue 578 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yvz Crystal structures of the RNA dependent RNA polymerase genotype 2a of hepatitis C virus reveal two conformations and suggest mechanisms of inhibition by non-nucleoside inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R422 M423 H475 T476 Y477 L497 R498 K501 W528
Binding residue
(residue number reindexed from 1)		R422 M423 H475 T476 Y477 L497 R498 K501 W528
Annotation score1
Binding affinityMOAD: ic50=4.4uM
PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM
Enzymatic activity
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:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:1yvz, PDBe:1yvz, PDBj:1yvz
PDBsum1yvz
PubMed15746101
UniProtP26660|POLG_HCVJ6 Genome polyprotein

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