Structure of PDB 4bjx Chain A Binding Site BS01

Receptor Information

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

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 73B
• InChI: InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
• InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
• SMILES:
  CACTVS 3.385: C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
  OpenEye OEToolkits 1.9.2: CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
  ACDLabs 12.01: O=C(O)c4ccc(c1ccc3c(c1)C(Nc2ccc(Cl)cc2)CC(N3C(=O)C)C)cc4
  OpenEye OEToolkits 1.9.2: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
  CACTVS 3.385: C[CH]1C[CH](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
• Formula: C25 H23 Cl N2 O3
• Name: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
• ChEMBL: CHEMBL2177300
• ZINC: ZINC000095504909
• PDB chain: 4bjx Chain A Residue 1169

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bjx Bet Inhibition Silences Expression of Mycn and Bcl2 and Induces Cytotoxicity in Neuroblastoma Tumor Models.
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): W81 P82 N140 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 N99 I105 M108
• Annotation score: 1
• Binding affinity: MOAD: ic50=22nM
  PDBbind-CN: -logKd/Ki=7.66,IC50=22nM
  BindingDB: IC50=0.398107nM,Kd=4.4nM

External links

• PDB: RCSB:4bjx, PDBe:4bjx, PDBj:4bjx
• PDBsum: 4bjx
• PubMed: 24009722
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)