Structure of PDB 7qyo Chain A Binding Site BS02

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 1902 [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)		W1816 E1878
Binding residue
(residue number reindexed from 1)		W23 E85
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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