Structure of PDB 4b76 Chain B Binding Site BS01

Receptor Information
>4b76 Chain B (length=642) Species: 11105 (Hepatitis C virus (isolate BK)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVVIVGRIILSSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTA
TQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPP
GARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSS
GGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSS
PPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFG
AYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIIC
DECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEV
ALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAV
AYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTVDFS
LDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMFDSS
VLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGL
THIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLK
PTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVT
Ligand information
Ligand IDPW1
InChIInChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2/p+1
InChIKeyOPHNCLQYKIKHON-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F
ACDLabs 12.01Fc2c(ccc(F)c2Oc1ccccc1)C[NH3+]
CACTVS 3.385[NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
FormulaC13 H12 F2 N O
Name[2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
ChEMBL
DrugBank
ZINC
PDB chain4b76 Chain B Residue 1721 [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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PDB4b76 Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		H57 V78 D81 R155 M485 F486 V524 C525 E628
Binding residue
(residue number reindexed from 1)		H68 V89 D92 R166 M496 F497 V535 C536 E639
Annotation score1
Binding affinityMOAD: Kd=29uM
Enzymatic activity
Catalytic site (original residue number in PDB) T10 C16 H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) T21 C27 H68 D92 G148 S150
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:0004386 helicase activity
GO:0005524 ATP binding
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019087 transformation of host cell by virus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4b76, PDBe:4b76, PDBj:4b76
PDBsum4b76
PubMed23023261
UniProtP26663|POLG_HCVBK Genome polyprotein

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