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Structure of PDB 5e74 Chain A Binding Site BS01

Receptor Information
>5e74 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 ID5KH
InChIInChI=1S/C25H19F3N2O3/c1-15-10-11-19(32)13-22(15)30(24(33)17-6-5-7-18(12-17)25(26,27)28)23-14-29(16(2)31)21-9-4-3-8-20(21)23/h3-14,32H,1-2H3
InChIKeyGRQZQCNAGDASPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
ACDLabs 12.01c1cc(C(F)(F)F)cc(c1)C(N(c2cn(C(C)=O)c3c2cccc3)c4cc(ccc4C)O)=O
OpenEye OEToolkits 1.9.2Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O
FormulaC25 H19 F3 N2 O3
NameN-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
ChEMBLCHEMBL3809983
DrugBank
ZINCZINC000263620475
PDB chain5e74 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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PDB5e74 The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
Resolution1.783 Å
Binding residue
(original residue number in PDB)		W1887 P1888 V1893 N1894 V1898
Binding residue
(residue number reindexed from 1)		W32 P33 V38 N39 V43
Annotation score1
Binding affinityMOAD: Kd=39uM
PDBbind-CN: -logKd/Ki=4.41,Kd=39uM
BindingDB: Kd=39000nM,IC50=27000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5e74, PDBe:5e74, PDBj:5e74
PDBsum5e74
PubMed26982797
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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