Structure of PDB 7qyt Chain A Binding Site BS01

Receptor Information
>7qyt Chain A (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRHR
LSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEE
FY
Ligand information
Ligand IDGJI
InChIInChI=1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3
InChIKeyHRDOIKMHSZXEOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3csc(n3)N4CCNCC4)CCCC2=O
CACTVS 3.385Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCNCC4
FormulaC16 H20 N4 O S
Name3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one
ChEMBLCHEMBL5186561
DrugBank
ZINC
PDB chain7qyt Chain A Residue 1901 [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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PDB7qyt Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W1816 P1817 F1818 V1822 F1872 N1873 V1879
Binding residue
(residue number reindexed from 1)		W20 P21 F22 V26 F76 N77 V83
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7qyt, PDBe:7qyt, PDBj:7qyt
PDBsum7qyt
PubMed36105334
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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