Structure of PDB 4hyf Chain A Binding Site BS03

Receptor Information
>4hyf Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHA
GGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPF
VNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHK
DRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLA
LAEYVIYRGEQAYPEYLITYQIMRPEG
Ligand information
Ligand ID1AK
InChIInChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
InChIKeyHIWVLHPKZNBSBE-OUKQBFOZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl
ACDLabs 12.01O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c5ccc(C#N)cc5)C
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc(o4)c5ccc(cc5)C#N
CACTVS 3.370C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl
FormulaC25 H16 Cl N7 O3 S
Name4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile
ChEMBLCHEMBL2325503
DrugBank
ZINCZINC000095582938
PDB chain4hyf Chain A Residue 1203 [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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PDB4hyf Structural Basis and SAR for G007-LK, a Lead Stage 1,2,4-Triazole Based Specific Tankyrase 1/2 Inhibitor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F1035 A1038 D1045 H1048 A1049 I1059 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		F100 A103 D110 H113 A114 I124 Y125 Y136 I140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,IC50=0.025uM
BindingDB: IC50=86nM
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4hyf, PDBe:4hyf, PDBj:4hyf
PDBsum4hyf
PubMed23473363
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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