Structure of PDB 2yoj Chain A Binding Site BS01

Receptor Information
>2yoj Chain A (length=563) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSK
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLV
NTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPI
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRAR
SVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHSLSRAR
Ligand information
Ligand ID8Y6
InChIInChI=1S/C25H14F2N4O5/c26-15-7-17-14(24(33)30-10-29-17)6-11(15)9-31-18-8-16(27)12-3-5-36-22(12)20(18)19(21(31)25(34)35)13-2-1-4-28-23(13)32/h1-8,10H,9H2,(H,28,32)(H,34,35)(H,29,30,33)
InChIKeyZPEMEBKNEHMBJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c(F)cc45)C6=CC=CNC6=O)C(=O)O
CACTVS 3.385OC(=O)c1n(Cc2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6=CC=CNC6=O
OpenEye OEToolkits 1.9.2c1coc2c1c(cc3c2c(c(n3Cc4cc5c(cc4F)N=CNC5=O)C(=O)O)C6=CC=CNC6=O)F
FormulaC25 H14 F2 N4 O5
Name4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
ChEMBLCHEMBL3125026
DrugBank
ZINCZINC000095920932
PDB chain2yoj Chain A Residue 1569 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yoj Discovery of Sch 900188: A Potent Hepatitis C Virus Ns5B Polymerase Inhibitor Prodrug as a Development Candidate
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R200 C366 S367 G410 M414 Y415 Q446 I447 Y448
Binding residue
(residue number reindexed from 1)		R195 C361 S362 G405 M409 Y410 Q441 I442 Y443
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
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:2yoj, PDBe:2yoj, PDBj:2yoj
PDBsum2yoj
PubMed24900812
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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