Structure of PDB 2zjo Chain A Binding Site BS01

Receptor Information
>2zjo Chain A (length=444) Species: 31645 (Hepatitis C virus (isolate Taiwan)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSSPPAVPQAFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATL
GFGAYMSKAHGVDPNIRTGVRTITTGAPITYSTYGKFLADGGCSGGAYDI
IMCDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNI
EEIALSNTGEIPFYGKAIPIETIKGGRHLIFCHSKKKCDELAAKLSALGI
HAVAYYRGLDVSVIPASGNVVVVATDALMTGFTGDFDSVIDCNTCVTQTV
DFSLDPTFTIETTTMPQDAVSRSQRRGRTSRGRRGIYRFVTPGERPSGMF
DSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVF
TGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLT
RLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVV
Ligand information
Ligand IDBHT
InChIInChI=1S/C37H29N3O9S3/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p+1
InChIKeyQEJOESQJOWWNSS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)S(=O)(=O)O)Nc2ccc(cc2)C(=C3C=CC(=[NH+]c4ccc(cc4)S(=O)(=O)O)C=C3)c5ccc(cc5)Nc6cccc(c6)S(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)c1cccc(c1)Nc2ccc(cc2)\C(=C4/C=C/C(=[NH+]\c3ccc(cc3)S(=O)(=O)O)C=C4)c6ccc(Nc5cccc(c5)S(=O)(=O)O)cc6
CACTVS 3.341O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5
FormulaC37 H30 N3 O9 S3
NameN-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM;
BLUE HT
ChEMBL
DrugBank
ZINC
PDB chain2zjo Chain A Residue 130 [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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PDB2zjo Structure-Based Discovery of Triphenylmethane Derivatives as Novel Inhibitors of Hepatitis C Virus Helicase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G207 G209 S211 T212 S231 A233 F238
Binding residue
(residue number reindexed from 1)		G21 G23 S25 T26 S45 A47 F52
Annotation score1
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:0004386 helicase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:2zjo, PDBe:2zjo, PDBj:2zjo
PDBsum2zjo
PubMed
UniProtP29846|POLG_HCVTW Genome polyprotein

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