Structure of PDB 7r0b Chain A Binding Site BS01

Receptor Information
>7r0b Chain A (length=104) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMR
HRLSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRW
EEFY
Ligand information
Ligand IDGIE
InChIInChI=1S/C16H22N4OS/c1-4-12-14(11(3)21)10(2)18-15(12)13-9-22-16(19-13)20-7-5-17-6-8-20/h9,17-18H,4-8H2,1-3H3
InChIKeyGSMRYQUEJCTMHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3)C)C(=O)C
FormulaC16 H22 N4 O S
Name1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
ChEMBLCHEMBL5181472
DrugBank
ZINC
PDB chain7r0b Chain A Residue 2002 [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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PDB7r0b Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Resolution2.345 Å
Binding residue
(original residue number in PDB)		P1817 F1818 E1820 V1822 Y1830 F1872 N1873
Binding residue
(residue number reindexed from 1)		P23 F24 E26 V28 Y36 F78 N79
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7r0b, PDBe:7r0b, PDBj:7r0b
PDBsum7r0b
PubMed36105334
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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