Structure of PDB 2o5d Chain A Binding Site BS01

Receptor Information
>2o5d Chain A (length=559) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHSL
Ligand information
Ligand IDVR1
InChIInChI=1S/C24H19FN4O7S2/c1-2-17-9-10-18(36-17)13-20-22(30)27-24(37-20)26-21(14-3-5-15(25)6-4-14)23(31)28-38(34,35)19-11-7-16(8-12-19)29(32)33/h3-13,21H,2H2,1H3,(H,28,31)(H,26,27,30)/b20-13-/t21-/m0/s1
InChIKeyRNPVTWTZIDCHEC-MSTPFNHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1oc(cc1)\C=C\2SC(=NC\2=O)N[C@H](C(=O)N[S](=O)(=O)c3ccc(cc3)[N+]([O-])=O)c4ccc(F)cc4
ACDLabs 10.04O=C(NS(=O)(=O)c1ccc([N+]([O-])=O)cc1)C(NC2=NC(=O)C(\S2)=C\c3oc(cc3)CC)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)C(=O)NS(=O)(=O)c4ccc(cc4)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)NS(=O)(=O)c4ccc(cc4)[N+](=O)[O-]
CACTVS 3.341CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(=O)N[S](=O)(=O)c3ccc(cc3)[N+]([O-])=O)c4ccc(F)cc4
FormulaC24 H19 F N4 O7 S2
Name(2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE
ChEMBLCHEMBL232545
DrugBank
ZINCZINC000028822376
PDB chain2o5d Chain A Residue 600 [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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PDB2o5d Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 Y477 I482 A486 L497 W528 K533
Binding residue
(residue number reindexed from 1)		L414 R417 M418 H470 S471 Y472 I477 A481 L492 W523 K528
Annotation score1
Binding affinityMOAD: ic50=7uM
PDBbind-CN: -logKd/Ki=5.15,IC50=7uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2o5d, PDBe:2o5d, PDBj:2o5d
PDBsum2o5d
PubMed17276060
UniProtP26663|POLG_HCVBK Genome polyprotein

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