Structure of PDB 5d3l Chain A Binding Site BS01

Receptor Information

>5d3l Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 57F
• InChI: InChI=1S/C21H29N3O5S/c1-7-15-19(14(6)25)13(5)22-20(15)21(27)23-16-11-18(12(4)10-17(16)26)30(28,29)24(8-2)9-3/h10-11,22,26H,7-9H2,1-6H3,(H,23,27)
• InChIKey: CGYOKHBJOYVFIV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCc1c(c([nH]c1C(=O)Nc2cc(c(cc2O)C)S(=O)(=O)N(CC)CC)C)C(=O)C
  ACDLabs 12.01: CCc1c(C(C)=O)c(nc1C(Nc2c(cc(C)c(c2)S(N(CC)CC)(=O)=O)O)=O)C
  CACTVS 3.385: CCN(CC)[S](=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c(O)cc1C
• Formula: C21 H29 N3 O5 S
• Name: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
• ChEMBL: CHEMBL3786700
• ZINC: ZINC000263620308
• PDB chain: 5d3l Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5d3l 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): W81 P82 F83 V87 L92 Y97 Y139 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 F42 V46 L51 Y56 Y98 N99 I105
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.88uM
  PDBbind-CN: -logKd/Ki=6.06,Kd=0.88uM
  BindingDB: Kd=880nM

External links

• PDB: RCSB:5d3l, PDBe:5d3l, PDBj:5d3l
• PDBsum: 5d3l
• PubMed: 26731611
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)