Structure of PDB 4l0i Chain A Binding Site BS01

Receptor Information
>4l0i 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 ID1UW
InChIInChI=1S/C18H14O4/c1-2-21-18(20)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)22-17/h3-11H,2H2,1H3
InChIKeyDNBRLXGCVKXLTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
ACDLabs 12.01O=C(OCC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
FormulaC18 H14 O4
Nameethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
ChEMBLCHEMBL2431799
DrugBank
ZINCZINC000000173749
PDB chain4l0i 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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PDB4l0i Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution2.3 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=6.57,IC50=272nM
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:4l0i, PDBe:4l0i, PDBj:4l0i
PDBsum4l0i
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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