Structure of PDB 5e74 Chain A Binding Site BS01

Receptor Information

>5e74 Chain A (length=116) Species: 9606 (Homo sapiens)

SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKV

Ligand information

• Ligand ID: 5KH
• InChI: InChI=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
• InChIKey: GRQZQCNAGDASPY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
  ACDLabs 12.01: c1cc(C(F)(F)F)cc(c1)C(N(c2cn(C(C)=O)c3c2cccc3)c4cc(ccc4C)O)=O
  OpenEye OEToolkits 1.9.2: Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O
• Formula: C25 H19 F3 N2 O3
• Name: N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
• ChEMBL: CHEMBL3809983
• ZINC: ZINC000263620475
• PDB chain: 5e74 Chain A Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5e74 The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
• Resolution: 1.783 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 score: 1
• Binding affinity: MOAD: Kd=39uM
  PDBbind-CN: -logKd/Ki=4.41,Kd=39uM
  BindingDB: Kd=39000nM,IC50=27000nM

External links

• PDB: RCSB:5e74, PDBe:5e74, PDBj:5e74
• PDBsum: 5e74
• PubMed: 26982797
• UniProt: Q9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)