Structure of PDB 4l0b Chain A Binding Site BS02

Receptor Information
>4l0b 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 ID1UT
InChIInChI=1S/C17H15NO2/c1-18(2)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3
InChIKeyPCKPYMMHFFXBPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(N(C)C)cc2)cccc3
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
FormulaC17 H15 N O2
Name2-[4-(dimethylamino)phenyl]-4H-chromen-4-one
ChEMBLCHEMBL2431868
DrugBank
ZINCZINC000001042148
PDB chain4l0b 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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PDB4l0b Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 Y1050 Y1060 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 Y99 Y109 A111 S117 Y120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.17,IC50=67nM
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:4l0b, PDBe:4l0b, PDBj:4l0b
PDBsum4l0b
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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