Structure of PDB 6ek3 Chain A Binding Site BS01

Receptor Information
>6ek3 Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNA
FLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCNAV
SYGKGTYFAVDASLSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVT
PPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
Ligand information
Ligand IDOUL
InChIInChI=1S/C14H12N2O3/c15-13(17)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)
InChIKeyXZRCQWLPMXFGHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)N
FormulaC14 H12 N2 O3
Name4-(4-aminocarbonylphenoxy)benzamide;
OUL35
ChEMBLCHEMBL1438938
DrugBank
ZINCZINC000000235625
PDB chain6ek3 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ek3 4-(Phenoxy) and 4-(benzyloxy)benzamides as potent and selective inhibitors of mono-ADP-ribosyltransferase PARP10/ARTD10.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H364 G365 Y396 F397 A398 S404 Y409 L464
Binding residue
(residue number reindexed from 1)		H78 G79 Y107 F108 A109 S115 Y120 L175
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.48,IC50=330nM
BindingDB: IC50=>10000nM
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:6ek3, PDBe:6ek3, PDBj:6ek3
PDBsum6ek3
PubMed30006177
UniProtQ460N3|PAR15_HUMAN Protein mono-ADP-ribosyltransferase PARP15 (Gene Name=PARP15)

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