Structure of PDB 4l2k Chain A Binding Site BS01

Receptor Information
>4l2k 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 ID1V8
InChIInChI=1S/C16H10O4/c17-12-8-15(20-13-4-2-1-3-11(12)13)10-5-6-14-16(7-10)19-9-18-14/h1-8H,9H2
InChIKeyXJKWXDPKDNEEKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc4c(c3)OCO4
ACDLabs 12.01O=C1c4c(OC(=C1)c3ccc2OCOc2c3)cccc4
CACTVS 3.370O=C1C=C(Oc2ccccc12)c3ccc4OCOc4c3
FormulaC16 H10 O4
Name2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
ChEMBLCHEMBL483633
DrugBank
ZINCZINC000000112019
PDB chain4l2k Chain A Residue 1201 [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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PDB4l2k Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 F1061 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 F110 A111 S117 Y120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.44,IC50=360nM
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:4l2k, PDBe:4l2k, PDBj:4l2k
PDBsum4l2k
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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