Structure of PDB 5lyh Chain B Binding Site BS01

Receptor Information
>5lyh Chain B (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQA
KKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYYGKGTYFAVNA
NYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDL
YDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand ID7B8
InChIInChI=1S/C24H27N7O7S/c25-23(34)16-3-1-5-18(13-16)28-22(33)8-7-21(32)26-10-9-19-15-31(30-29-19)12-11-27-39(37,38)20-6-2-4-17(14-20)24(35)36/h1-6,13-15,27H,7-12H2,(H2,25,34)(H,26,32)(H,28,33)(H,35,36)
InChIKeyMUOMSHSMJCWQFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCN[S](=O)(=O)c3cccc(c3)C(O)=O)nn2)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)CCC(=O)NCCc2cn(nn2)CCNS(=O)(=O)c3cccc(c3)C(=O)O)C(=O)N
FormulaC24 H27 N7 O7 S
Name3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid
ChEMBLCHEMBL5205408
DrugBank
ZINCZINC000584905409
PDB chain5lyh Chain B 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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PDB5lyh Small Molecule Microarray Based Discovery of PARP14 Inhibitors.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		H1682 G1683 T1684 S1688 H1691 S1700 K1711 G1712 Y1714 Y1721 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H70 G71 T72 S76 H79 S88 K92 G93 Y95 Y102 S103 Y108
Annotation score1
Binding affinityMOAD: ic50=0.49uM
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:5lyh, PDBe:5lyh, PDBj:5lyh
PDBsum5lyh
PubMed27918638
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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