Structure of PDB 5czb Chain A Binding Site BS01

Receptor Information
>5czb Chain A (length=555) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQ
KKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKS
KFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQP
GRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVE
FLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQA
IRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAA
CRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGD
PPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARH
TPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACY
SIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRH
RARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPDLSGWFVAGYSG
GDIYH
Ligand information
Ligand ID55W
InChIInChI=1S/C26H26N7O4P/c1-15-5-10-22(16(2)11-15)38(36,37-4)31-25-20(26(34)35)14-32(30-25)19-8-6-18(7-9-19)21-13-24-28-17(3)12-23(27)33(24)29-21/h5-14H,27H2,1-4H3,(H,34,35)(H,30,31,36)/t38-/m1/s1
InChIKeyDGOTYTQLPLGHOO-KXQOOQHDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)C)P(=O)(Nc2c(cn(n2)c3ccc(cc3)c4cc5nc(cc(n5n4)N)C)C(=O)O)OC
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)C)[P@](=O)(Nc2c(cn(n2)c3ccc(cc3)c4cc5nc(cc(n5n4)N)C)C(=O)O)OC
CACTVS 3.385CO[P@@](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C
ACDLabs 12.01c1c(ccc(c1)n3cc(C(=O)O)c(NP(OC)(=O)c2ccc(C)cc2C)n3)c5cc4n(c(N)cc(C)n4)n5
CACTVS 3.385CO[P](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C
FormulaC26 H26 N7 O4 P
Name1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000584905111
PDB chain5czb Chain A Residue 601 [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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PDB5czb Synthesis of potent and broad genotypically active NS5B HCV non-nucleoside inhibitors binding to the thumb domain allosteric site 2 of the viral polymerase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		L419 M423 H475 S476 Y477 I482 L489 P495 P496 L497 W528
Binding residue
(residue number reindexed from 1)		L417 M421 H473 S474 Y475 I480 L487 P493 P494 L495 W526
Annotation score1
Binding affinityMOAD: ic50=0.0257uM
PDBbind-CN: -logKd/Ki=8.00,IC50=0.0099uM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5czb, PDBe:5czb, PDBj:5czb
PDBsum5czb
PubMed27520942
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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