Structure of PDB 2i1r Chain B Binding Site BS01

Receptor Information
>2i1r Chain B (length=561) [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
SGGDIYHSLSR
Ligand information
Ligand IDVXR
InChIInChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1
InChIKeyBKZOQCGDCHOGOQ-MZLJFPOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)c4[nH]nnn4
CACTVS 3.341CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c4[nH]nnn4
ACDLabs 10.04Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=O)C(\S3)=C\c4oc(cc4)CC
CACTVS 3.341CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4
FormulaC18 H15 F N6 O2 S
Name(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE
ChEMBLCHEMBL234569
DrugBankDB08710
ZINCZINC000028816704
PDB chain2i1r Chain B 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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PDB2i1r Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 S476 I482 V485 W528 K533
Binding residue
(residue number reindexed from 1)		L414 R417 M418 S471 I477 V480 W523 K528
Annotation score1
Binding affinityMOAD: ic50=9.7uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2i1r, PDBe:2i1r, PDBj:2i1r
PDBsum2i1r
PubMed17049849
UniProtP26663|POLG_HCVBK Genome polyprotein

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