Structure of PDB 7qyo Chain A Binding Site BS01

Receptor Information
>7qyo Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTM
RHRLSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESR
WEEFYQ
Ligand information
Ligand IDGKI
InChIInChI=1S/C19H28N4OS/c1-12(2)5-6-15-17(14(4)24)13(3)21-18(15)16-11-25-19(22-16)23-9-7-20-8-10-23/h11-12,20-21H,5-10H2,1-4H3
InChIKeyFEVXGFVVUGZYTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C
CACTVS 3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
FormulaC19 H28 N4 O S
Name1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
ChEMBLCHEMBL5172147
DrugBank
ZINC
PDB chain7qyo 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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PDB7qyo Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Resolution0.983 Å
Binding residue
(original residue number in PDB)		P1817 F1818 V1822 V1827 Y1830 F1872 N1873 V1879
Binding residue
(residue number reindexed from 1)		P24 F25 V29 V34 Y37 F79 N80 V86
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7qyo, PDBe:7qyo, PDBj:7qyo
PDBsum7qyo
PubMed36105334
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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