Structure of PDB 5lyh Chain A Binding Site BS01

Receptor Information
>5lyh 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]
MKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQ
AKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSAVAYGKGTYFA
VNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNP
TDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
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 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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PDB5lyh Small Molecule Microarray Based Discovery of PARP14 Inhibitors.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		H1682 G1683 T1684 S1688 F1697 N1698 S1700 V1707 T1713 Y1714 F1715 A1716 Y1721 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H71 G72 T73 S77 F86 N87 S89 V91 T97 Y98 F99 A100 Y105 S106 Y111
Annotation score1
Binding affinityMOAD: ic50=0.49uM
PDBbind-CN: -logKd/Ki=6.31,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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