Structure of PDB 4f1l Chain C Binding Site BS02

Receptor Information

>4f1l Chain C (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKK
KTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTY
FAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQ
NPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK

Ligand information

Ligand ID

0RY

InChI

InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4-

InChIKey

GNFSYBNDPOBXLJ-PLNGDYQASA-N

SMILES

Software	SMILES
CACTVS 3.370	NC(=O)c1cccc(NC(=O)\C=C/C(O)=O)c1
ACDLabs 12.01	O=C(Nc1cc(ccc1)C(=O)N)/C=C\C(=O)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=O)/C=C\C(=O)O)C(=O)N
CACTVS 3.370	NC(=O)c1cccc(NC(=O)C=CC(O)=O)c1
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=O)C=CC(=O)O)C(=O)N

Formula

C11 H10 N2 O4

Name

(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid

PDB chain

4f1l Chain D Residue 1801 [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	4f1l Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	T1645 Y1646
Binding residue (residue number reindexed from 1)	T112 Y113
Annotation score	1
Binding affinity	BindingDB: IC50=>20000nM,Kd=7600nM

Enzymatic activity

Enzyme Commision number

2.4.2.-

Gene Ontology

	Molecular Function
GO:0003950	NAD+-protein poly-ADP-ribosyltransferase activity

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Molecular Function

External links

PDB	RCSB:4f1l, PDBe:4f1l, PDBj:4f1l
PDBsum	4f1l
PubMed	22823910
UniProt	Q460N5\|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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