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Structure of PDB 1yvf Chain A Binding Site BS01

Receptor Information
>1yvf Chain A (length=564) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNLVYSTTSRSASLRQ
KKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKS
KFGYGAKDVRSLSSRAVNHIRSVWKDLLEDTDTPIQTTIMAKNEVFCVQP
EKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQ
RVEFLVNTWKAKKCPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEA
RQAIRSLTERLYVGGPMTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKA
AAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAP
PGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTVPLARAAWET
ARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYG
ACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRV
WRHRARSVRAKLLSQGGRAAICGKYLFNWAVRTKLKLTPIPAASRLLLSG
WFVAGYSGGDIYHS
Ligand information
Ligand IDPH7
InChIInChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
InChIKeyWLPJLQNKCJWAFL-RGEXLXHISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N/C(=C\c2ccc(cc2)Oc3ccccc3Br)/C(=O)O
ACDLabs 10.04Brc3ccccc3Oc2ccc(/C=C(/C(=O)O)NC(=O)c1ccccc1)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC(=Cc2ccc(cc2)Oc3ccccc3Br)C(=O)O
CACTVS 3.341OC(=O)C(/NC(=O)c1ccccc1)=C/c2ccc(Oc3ccccc3Br)cc2
CACTVS 3.341OC(=O)C(NC(=O)c1ccccc1)=Cc2ccc(Oc3ccccc3Br)cc2
FormulaC22 H16 Br N O4
Name(2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID
ChEMBLCHEMBL188442
DrugBankDB01720
ZINC
PDB chain1yvf Chain A Residue 800 [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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PDB1yvf Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F193 P197 R200 N316 C366 S368 L384 M414 Y448
Binding residue
(residue number reindexed from 1)		F194 P198 R201 N317 C367 S369 L385 M415 Y449
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.10uM
Enzymatic activity
Enzyme Commision number 3.4.21.98: hepacivirin.
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

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