Structure of PDB 4f1l Chain A Binding Site BS01

Receptor Information
>4f1l Chain A (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 ID0RY
InChIInChI=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-
InChIKeyGNFSYBNDPOBXLJ-PLNGDYQASA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)c1cccc(NC(=O)\C=C/C(O)=O)c1
ACDLabs 12.01O=C(Nc1cc(ccc1)C(=O)N)/C=C\C(=O)O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)/C=C\C(=O)O)C(=O)N
CACTVS 3.370NC(=O)c1cccc(NC(=O)C=CC(O)=O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)C=CC(=O)O)C(=O)N
FormulaC11 H10 N2 O4
Name(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
ChEMBLCHEMBL2179989
DrugBank
ZINCZINC000033286715
PDB chain4f1l Chain A Residue 1801 [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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PDB4f1l Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1601 G1602 N1624 Y1633 F1634 A1635 Y1640 S1641 Y1646
Binding residue
(residue number reindexed from 1)		H68 G69 N91 Y100 F101 A102 Y107 S108 Y113
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.12,Kd=7.6uM
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

View graph for
Molecular Function
External links
PDB RCSB:4f1l, PDBe:4f1l, PDBj:4f1l
PDBsum4f1l
PubMed22823910
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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