Structure of PDB 4kzu Chain A Binding Site BS01

Receptor Information

>4kzu 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 ID

A73

InChI

InChI=1S/C15H9BrO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H

InChIKey

URZUAHXELZUWFE-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br
CACTVS 3.370	Brc1ccc(cc1)C2=CC(=O)c3ccccc3O2
ACDLabs 12.01	Brc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3

Formula

C15 H9 Br O2

Name

2-(4-bromophenyl)-4H-chromen-4-one

PDB chain

4kzu Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4kzu Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	H1031 G1032 Y1050 Y1060 A1062 K1067 S1068 Y1071 I1075
Binding residue (residue number reindexed from 1)	H80 G81 Y99 Y109 A111 K116 S117 Y120 I124
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.50,Ki=313nM

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:4kzu, PDBe:4kzu, PDBj:4kzu
PDBsum	4kzu
PubMed	24116873
UniProt	Q9H2K2\|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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