Structure of PDB 5qhx Chain A Binding Site BS01

Receptor Information
>5qhx 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 IDGRY
InChIInChI=1S/C12H14N4/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeySFVBOQCTJBQABR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)Nc2ccc(cc2)N)C
CACTVS 3.385Cc1cc(C)nc(Nc2ccc(N)cc2)n1
FormulaC12 H14 N4
Name~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
ChEMBL
DrugBank
ZINCZINC000000154213
PDB chain5qhx 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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PDB5qhx PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.11 Å
Binding residue
(original residue number in PDB)		G1257 V1258 K1260 A1261 F1371
Binding residue
(residue number reindexed from 1)		G51 V52 K54 A55 F165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:5qhx, PDBe:5qhx, PDBj:5qhx
PDBsum5qhx
PubMed
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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