Structure of PDB 5qi8 Chain A Binding Site BS01

Receptor Information
>5qi8 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 IDGVY
InChIInChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)
InChIKeyZLHDTOUWXDZDGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1sc(nn1)c2ccc(O)cc2
ACDLabs 12.01n2c(c1ccc(cc1)O)sc(N)n2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nnc(s2)N)O
FormulaC8 H7 N3 O S
Name4-(5-amino-1,3,4-thiadiazol-2-yl)phenol
ChEMBLCHEMBL4471826
DrugBank
ZINCZINC000000530971
PDB chain5qi8 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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PDB5qi8 PanDDA analysis group deposition
Resolution1.09 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:5qi8, PDBe:5qi8, PDBj:5qi8
PDBsum5qi8
PubMed
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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