Structure of PDB 4ih5 Chain A Binding Site BS01

Receptor Information
>4ih5 Chain A (length=557) Species: 11105 (Hepatitis C virus (isolate BK)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGY
SGGDIYH
Ligand information
Ligand ID12R
InChIInChI=1S/C11H10N6/c1-2-4-8(5-3-1)15-17-11-9-6-14-16-10(9)12-7-13-11/h1-7,15H,(H2,12,13,14,16,17)
InChIKeyTUVLUZBAHCXFSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)NNc2c3cn[nH]c3ncn2
ACDLabs 12.01n1c3c(c(nc1)NNc2ccccc2)cnn3
CACTVS 3.370N(Nc1ncnc2[nH]ncc12)c3ccccc3
FormulaC11 H10 N6
Name4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
ChEMBLCHEMBL2323558
DrugBank
ZINCZINC000095583179
PDB chain4ih5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ih5 De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L384 N411 M414 Y415 Q446 I447 Y448
Binding residue
(residue number reindexed from 1)		L379 N406 M409 Y410 Q441 I442 Y443
Annotation score1
Binding affinityMOAD: Kd=78uM
PDBbind-CN: -logKd/Ki=4.11,Kd=78uM
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:4ih5, PDBe:4ih5, PDBj:4ih5
PDBsum4ih5
PubMed23509929
UniProtP26663|POLG_HCVBK Genome polyprotein

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