Structure of PDB 4l34 Chain A Binding Site BS02

Receptor Information
>4l34 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 ID1VG
InChIInChI=1S/C16H10N4O2/c21-13-9-15(22-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16-17-19-20-18-16/h1-9H,(H,17,18,19,20)
InChIKeyCDSSKRNFCDQPBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]nnn4
CACTVS 3.370O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]nnn4
ACDLabs 12.01O=C1c4c(OC(=C1)c3ccc(c2nnnn2)cc3)cccc4
FormulaC16 H10 N4 O2
Name2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
ChEMBLCHEMBL2431804
DrugBank
ZINCZINC000044602347
PDB chain4l34 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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PDB4l34 Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 S117 Y120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.94,IC50=114nM
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:4l34, PDBe:4l34, PDBj:4l34
PDBsum4l34
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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