Structure of PDB 5yqx Chain A Binding Site BS01

Receptor Information

>5yqx Chain A (length=126) Species: 9606 (Homo sapiens)

GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: E0K
• InChI: InChI=1S/C17H18N2O3/c1-9-16(10(2)22-19-9)12-5-6-13-14(8-12)21-15(17(20)18-13)7-11-3-4-11/h5-6,8,11,15H,3-4,7H2,1-2H3,(H,18,20)/t15-/m1/s1
• InChIKey: CMSYOXFBNZPEJB-OAHLLOKOSA-N
• SMILES:
  CACTVS 3.385: Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2
  OpenEye OEToolkits 2.0.6: Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N3)CC4CC4
  CACTVS 3.385: Cc1onc(C)c1c2ccc3NC(=O)[C@@H](CC4CC4)Oc3c2
  OpenEye OEToolkits 2.0.6: Cc1c(c(on1)C)c2ccc3c(c2)OC(C(=O)N3)CC4CC4
• Formula: C17 H18 N2 O3
• Name: (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one
• ChEMBL: CHEMBL4175060
• PDB chain: 5yqx Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5yqx Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): W81 P82 F83 L92 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 F42 L51 N99 I105
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.96,Kd=110nM
  BindingDB: Kd=110nM,IC50=100nM

External links

• PDB: RCSB:5yqx, PDBe:5yqx, PDBj:5yqx
• PDBsum: 5yqx
• PubMed: 29758518
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)