Structure of PDB 3phe Chain A Binding Site BS01

Receptor Information
>3phe Chain A (length=558) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHS
Ligand information
Ligand IDC9A
InChIInChI=1S/C30H29ClFN3O5S/c1-33-11-13-34(14-12-33)28-16-27-24(15-26(28)32)29(36)25(30(37)40-19-21-3-7-22(31)8-4-21)18-35(27)17-20-5-9-23(10-6-20)41(2,38)39/h3-10,15-16,18H,11-14,17,19H2,1-2H3
InChIKeyUNFJKYZUZIXOQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4)S(=O)(=O)C)C(=O)OCc5ccc(cc5)Cl
CACTVS 3.370CN1CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C=C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F
ACDLabs 12.01O=S(=O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O)OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C
FormulaC30 H29 Cl F N3 O5 S
Name4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
ChEMBLCHEMBL1231636
DrugBank
ZINCZINC000058632877
PDB chain3phe 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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PDB3phe Quinolones as HCV NS5B polymerase inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 Y477 P479 I482 A486 L489 P496 L497 W528
Binding residue
(residue number reindexed from 1)		L414 R417 M418 H470 S471 Y472 P474 I477 A481 L484 P491 L492 W523
Annotation score1
Binding affinityMOAD: ic50=0.016uM
PDBbind-CN: -logKd/Ki=7.80,IC50=16nM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
GO:0008236 serine-type peptidase activity
GO:0016887 ATP hydrolysis activity
GO:0034062 5'-3' RNA polymerase activity
Biological Process
GO:0001172 RNA-templated transcription
GO:0039654 fusion of virus membrane with host endosome membrane
GO:0039694 viral RNA genome replication
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3phe, PDBe:3phe, PDBj:3phe
PDBsum3phe
PubMed21145235
UniProtD0PY27

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