Structure of PDB 6g0w Chain A Binding Site BS01

Receptor Information
>6g0w Chain A (length=185) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQA
KKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRAGKNAVGKGTYFA
VNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNP
TDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDEGW
InChIInChI=1S/C25H23FN2O3/c26-21-8-4-17(5-9-21)18-12-14-28(15-13-18)25(30)20-2-1-3-23(16-20)31-22-10-6-19(7-11-22)24(27)29/h1-11,16,18H,12-15H2,(H2,27,29)
InChIKeyGKQVMMKXPPAKMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(CC3)c4ccc(cc4)F
CACTVS 3.385NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1
FormulaC25 H23 F N2 O3
Name4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
ChEMBLCHEMBL4129789
DrugBank
ZINC
PDB chain6g0w 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

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PDB6g0w Design, synthesis and evaluation of potent and selective inhibitors of mono-(ADP-ribosyl)transferases PARP10 and PARP14.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		H1682 G1683 A1706 Y1714 S1722 Y1727 H1753 D1775 L1782
Binding residue
(residue number reindexed from 1)		H70 G71 A92 Y98 S106 Y111 H137 D159 L166
Annotation score1
Binding affinityMOAD: ic50=5.2uM
PDBbind-CN: -logKd/Ki=5.28,IC50=5.2uM
BindingDB: IC50=5248nM
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:6g0w, PDBe:6g0w, PDBj:6g0w
PDBsum6g0w
PubMed29748053
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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