Structure of PDB 4l0t Chain B Binding Site BS01

Receptor Information
>4l0t Chain B (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand ID1V0
InChIInChI=1S/C15H9NO4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H
InChIKeyCKSVYVHLZNMXLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370[O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
ACDLabs 12.01[O-][N+](=O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)[N+](=O)[O-]
FormulaC15 H9 N O4
Name2-(4-nitrophenyl)-4H-chromen-4-one
ChEMBLCHEMBL64780
DrugBank
ZINCZINC000000161027
PDB chain4l0t Chain B 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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PDB4l0t 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 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=140nM
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:4l0t, PDBe:4l0t, PDBj:4l0t
PDBsum4l0t
PubMed24116873
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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