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Structure of PDB 6fgl Chain A Binding Site BS01

Receptor Information
>6fgl Chain A (length=103) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRE
RLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWE
EFY
Ligand information
Ligand IDUO1
InChIInChI=1S/C19H18N2O3/c1-12-8-9-15(24)10-18(12)21(14(3)23)19-11-20(13(2)22)17-7-5-4-6-16(17)19/h4-11,24H,1-3H3
InChIKeyNXETYAFZIDRMKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)n1cc(N(C(C)=O)c2cc(O)ccc2C)c3ccccc13
ACDLabs 12.01CC(=O)n1c3c(c(c1)N(c2cc(ccc2C)O)C(C)=O)cccc3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)C)O
FormulaC19 H18 N2 O3
NameN-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide
ChEMBLCHEMBL3810055
DrugBank
ZINCZINC000263620811
PDB chain6fgl 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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PDB6fgl Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W1816 P1817 P1821 V1822 N1823 L1826 N1873 V1879
Binding residue
(residue number reindexed from 1)		W21 P22 P26 V27 N28 L31 N78 V84
Annotation score1
Binding affinityMOAD: ic50=24uM
PDBbind-CN: -logKd/Ki=4.62,IC50=24uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6fgl, PDBe:6fgl, PDBj:6fgl
PDBsum6fgl
PubMed29770599
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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