Structure of PDB 4l32 Chain A Binding Site BS02

Receptor Information
>4l32 Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSA
Ligand information
Ligand ID1VF
InChIInChI=1S/C21H20N2O3/c1-22-10-12-23(13-11-22)21(25)16-8-6-15(7-9-16)20-14-18(24)17-4-2-3-5-19(17)26-20/h2-9,14H,10-13H2,1H3
InChIKeyGCCLEHACQGEQIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C)CC1)c4ccc(C=3Oc2ccccc2C(=O)C=3)cc4
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3
FormulaC21 H20 N2 O3
Name2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one
ChEMBLCHEMBL2431801
DrugBank
ZINCZINC000044602350
PDB chain4l32 Chain A Residue 1204 [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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PDB4l32 Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 A1062 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 S117 Y120 I124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.84,IC50=146nM
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:4l32, PDBe:4l32, PDBj:4l32
PDBsum4l32
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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