Structure of PDB 5qi5 Chain A Binding Site BS01

Receptor Information
>5qi5 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 IDGV4
InChIInChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)
InChIKeyGCDMTIQQHYQVGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)NC(=O)CC#N
CACTVS 3.385Cn1nc(C)c(NC(=O)CC#N)c1C
FormulaC9 H12 N4 O
Name2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
ChEMBL
DrugBank
ZINCZINC000000141498
PDB chain5qi5 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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PDB5qi5 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.05 Å
Binding residue
(original residue number in PDB)		S1247 G1257 V1258 A1330 G1334 F1371
Binding residue
(residue number reindexed from 1)		S41 G51 V52 A124 G128 F165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:5qi5, PDBe:5qi5, PDBj:5qi5
PDBsum5qi5
PubMed
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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