Structure of PDB 4l32 Chain B Binding Site BS02

Receptor Information

>4l32 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 ID

1VF

InChI

InChI=1S/C21H20N2O3/c1-22-10-12-23(13-11-22)21(25)16-8-6-15(7-9-16)20-14-18(24)17-4-2-3-5-19(17)26-20/h2-9,14H,10-13H2,1H3

InChIKey

GCCLEHACQGEQIL-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(N1CCN(C)CC1)c4ccc(C=3Oc2ccccc2C(=O)C=3)cc4
CACTVS 3.370 OpenEye OEToolkits 1.7.6	CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3

Formula

C21 H20 N2 O3

Name

2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one

PDB chain

4l32 Chain B Residue 1204 [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	4l32 Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	H1031 G1032 F1035 A1049 Y1050 Y1060 S1068 Y1071
Binding residue (residue number reindexed from 1)	H80 G81 F84 A98 Y99 Y109 S117 Y120
Annotation score	1

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:4l32, PDBe:4l32, PDBj:4l32
PDBsum	4l32
PubMed	24116873
UniProt	Q9H2K2\|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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