Structure of PDB 5e73 Chain A Binding Site BS01

Receptor Information
>5e73 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKV
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 chain5e73 Chain A Residue 2001 [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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PDB5e73 The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		W1887 P1888 V1893 V1898 I1950
Binding residue
(residue number reindexed from 1)		W32 P33 V38 V43 I95
Annotation score1
Binding affinityMOAD: Kd=23uM
PDBbind-CN: -logKd/Ki=4.64,Kd=23uM
BindingDB: Kd=23000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5e73, PDBe:5e73, PDBj:5e73
PDBsum5e73
PubMed26982797
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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