Structure of PDB 5d3s Chain A Binding Site BS01

Receptor Information

>5d3s Chain A (length=125) Species: 9606 (Homo sapiens)

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: 579
• InChI: InChI=1S/C20H24FN3O5S/c1-4-15-18(13(3)25)12(2)22-19(15)20(26)23-14-5-6-16(21)17(11-14)30(27,28)24-7-9-29-10-8-24/h5-6,11,22H,4,7-10H2,1-3H3,(H,23,26)
• InChIKey: RSEHJHAXRJAMML-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: CCc1c(C(C)=O)c(nc1C(Nc2ccc(c(c2)S(N3CCOCC3)(=O)=O)F)=O)C
  OpenEye OEToolkits 1.9.2: CCc1c(c([nH]c1C(=O)Nc2ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C)C(=O)C
  CACTVS 3.385: CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2ccc(F)c(c2)[S](=O)(=O)N3CCOCC3
• Formula: C20 H24 F N3 O5 S
• Name: 4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
• ChEMBL: CHEMBL3786180
• ZINC: ZINC000083817334
• PDB chain: 5d3s Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5d3s 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): W81 P82 Q85 V87 L92 Y139 N140 I146
• Binding residue (residue number reindexed from 1): W39 P40 Q43 V45 L50 Y97 N98 I104
• Annotation score: 1
• Binding affinity: MOAD: Kd=1.3uM
  PDBbind-CN: -logKd/Ki=5.89,Kd=1.3uM
  BindingDB: Kd=1300nM

External links

• PDB: RCSB:5d3s, PDBe:5d3s, PDBj:5d3s
• PDBsum: 5d3s
• PubMed: 26731611
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)