Structure of PDB 4f3i Chain A Binding Site BS01

Receptor Information

>4f3i Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 0S6
• InChI: InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
• InChIKey: GGRCIHACOIMRKY-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
  CACTVS 3.370: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
  CACTVS 3.370: COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
  ACDLabs 12.01: O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C
  OpenEye OEToolkits 1.7.6: Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
• Formula: C20 H19 Cl N4 O2 S
• Name: methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
• ChEMBL: CHEMBL3769755
• ZINC: ZINC000095921068
• PDB chain: 4f3i Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4f3i Down-regulation of NF-{kappa}B Transcriptional Activity in HIV-associated Kidney Disease by BRD4 Inhibition.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): W81 P82 L92 L94 N140 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 L51 L53 N99 I105 M108
• Annotation score: 1
• Binding affinity: MOAD: Kd=36.1nM
  PDBbind-CN: -logKd/Ki=7.44,Kd=36.1nM
  BindingDB: Ki=17nM,IC50=18.2nM

External links

• PDB: RCSB:4f3i, PDBe:4f3i, PDBj:4f3i
• PDBsum: 4f3i
• PubMed: 22645123
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)