Structure of PDB 5dx4 Chain A Binding Site BS01

Receptor Information

>5dx4 Chain A (length=126) Species: 9606 (Homo sapiens)

GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: E0C
• InChI: InChI=1S/C20H17BrN2O4S/c1-3-23-16-9-8-15(13-5-4-6-14(19(13)16)20(23)24)22-28(25,26)18-11-12(21)7-10-17(18)27-2/h4-11,22H,3H2,1-2H3
• InChIKey: JTOXINSTQFVILZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc(ccc4OC)Br
  ACDLabs 12.01: CCN2C(=O)c1c3c(ccc1)c(ccc23)NS(=O)(=O)c4cc(Br)ccc4OC
  CACTVS 3.385: CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23
• Formula: C20 H17 Br N2 O4 S
• Name: 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide
• ChEMBL: CHEMBL3780429
• ZINC: ZINC000263620621
• PDB chain: 5dx4 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dx4 Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): W81 F83 L92 L94 N140 M149
• Binding residue (residue number reindexed from 1): W40 F42 L51 L53 N99 M108
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.137uM
  PDBbind-CN: -logKd/Ki=6.86,Kd=0.137uM
  BindingDB: IC50=410nM,Kd=137nM

External links

• PDB: RCSB:5dx4, PDBe:5dx4, PDBj:5dx4
• PDBsum: 5dx4
• PubMed: 26731490
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)