Structure of PDB 5qi7 Chain A Binding Site BS01

Receptor Information
>5qi7 Chain A (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFYGTVSSPDSGVYEMKIGSIIFQVASGDITKEEADVIVNSTSNSFNLKA
GVSKAILECAGQNVERECSQQAQQRKNDYIITGGGFLRCKNIIHVIGGND
VKSSVSSVLQECEKKNYSSICLPAIGTGNAKQHPDKVAEAIIDAIEDFVQ
KGSAQSVKKVKVVIFLPQVLDVFYANMKKREG
Ligand information
Ligand IDGVV
InChIInChI=1S/C10H13NO2/c1-3-10(13)11-8-5-4-7(2)6-9(8)12/h4-6,12H,3H2,1-2H3,(H,11,13)
InChIKeyVFXXPGGIPBIYCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc(C)cc1O
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccc(cc1O)C
FormulaC10 H13 N O2
Name~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide
ChEMBL
DrugBank
ZINCZINC000001017099
PDB chain5qi7 Chain A Residue 1404 [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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PDB5qi7 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.05 Å
Binding residue
(original residue number in PDB)		G1257 V1258 G1334 F1371
Binding residue
(residue number reindexed from 1)		G51 V52 G128 F165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:5qi7, PDBe:5qi7, PDBj:5qi7
PDBsum5qi7
PubMed
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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