Structure of PDB 4l2f Chain A Binding Site BS01

Receptor Information

>4l2f 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

1V3

InChI

InChI=1S/C15H9ClO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H

InChIKey

IFNDLWHUYFSXBK-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	Clc1ccc2OC(=CC(=O)c2c1)c3ccccc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2=CC(=O)c3cc(ccc3O2)Cl
ACDLabs 12.01	Clc2ccc1OC(=CC(=O)c1c2)c3ccccc3

Formula

C15 H9 Cl O2

Name

6-chloro-2-phenyl-4H-chromen-4-one

PDB chain

4l2f 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	4l2f Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	H1031 G1032 S1033 Y1050 Y1060 F1061 S1068 Y1071 I1075
Binding residue (residue number reindexed from 1)	H80 G81 S82 Y99 Y109 F110 S117 Y120 I124
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.23,IC50=595nM

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

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Molecular Function

External links

PDB	RCSB:4l2f, PDBe:4l2f, PDBj:4l2f
PDBsum	4l2f
PubMed	24116873
UniProt	Q9H2K2\|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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