Structure of PDB 5nqe Chain A Binding Site BS01

Receptor Information
>5nqe Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQ
AKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRGKGTYFAVNANY
SANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYD
TVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand ID94Z
InChIInChI=1S/C21H23FN4O3/c22-16-4-6-18(7-5-16)25-10-12-26(13-11-25)20(28)9-8-19(27)24-17-3-1-2-15(14-17)21(23)29/h1-7,14H,8-13H2,(H2,23,29)(H,24,27)
InChIKeyXOGWZMUISDMZAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)N
CACTVS 3.385NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1
FormulaC21 H23 F N4 O3
Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain5nqe Chain A Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5nqe Design and synthesis of potent inhibitors of the mono(ADP-ribosyl)transferase, PARP14.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		H1682 G1683 Y1714 F1715 A1716 Y1721 S1722 Y1727 G1751 N1752 H1753 T1774 L1782
Binding residue
(residue number reindexed from 1)		H71 G72 Y93 F94 A95 Y100 S101 Y106 G130 N131 H132 T153 L161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,IC50=0.70uM
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:5nqe, PDBe:5nqe, PDBj:5nqe
PDBsum5nqe
PubMed28495083
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

[Back to BioLiP]