Structure of PDB 4j0s Chain A Binding Site BS01

Receptor Information

>4j0s Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 1H3
• InChI: InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m0/s1
• InChIKey: FEQUIPXIENTMJN-SFHVURJKSA-N
• SMILES:
  ACDLabs 12.01: n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
  OpenEye OEToolkits 1.7.6: Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3ccccc3)O
  OpenEye OEToolkits 1.7.6: Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3)O
  CACTVS 3.370: Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccccc3
  CACTVS 3.370: Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3ccccc3
• Formula: C18 H17 N O3
• Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
• ChEMBL: CHEMBL2335154
• ZINC: ZINC000095588761
• PDB chain: 4j0s Chain A Residue 205

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j0s Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): W81 P82 F83 L92 Y139 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 F42 L51 Y98 I105 M108
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.382uM
  PDBbind-CN: -logKd/Ki=6.42,IC50=0.382uM
  BindingDB: IC50=382nM,Kd=390nM

External links

• PDB: RCSB:4j0s, PDBe:4j0s, PDBj:4j0s
• PDBsum: 4j0s
• PubMed: 23517011
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)