Structure of PDB 5qi2 Chain A Binding Site BS01

Receptor Information
>5qi2 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 IDGUV
InChIInChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)
InChIKeyAEADJOBCASCCHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)Nc1cccc(c1)c2ccnc(C)n2
OpenEye OEToolkits 2.0.6Cc1nccc(n1)c2cccc(c2)NC(=O)NC
FormulaC13 H14 N4 O
Name1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
ChEMBLCHEMBL1541543
DrugBank
ZINCZINC000000096471
PDB chain5qi2 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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PDB5qi2 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.08 Å
Binding residue
(original residue number in PDB)		G1257 V1258 F1371
Binding residue
(residue number reindexed from 1)		G51 V52 F165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:5qi2, PDBe:5qi2, PDBj:5qi2
PDBsum5qi2
PubMed
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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