Structure of PDB 5cp5 Chain A Binding Site BS01

Receptor Information

>5cp5 Chain A (length=127) Species: 9606 (Homo sapiens)

PRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDA
VKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIY
NKPGDDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: EB0
• InChI: InChI=1S/C19H15FN2O3S/c1-2-22-16-10-11-17(14-4-3-5-15(18(14)16)19(22)23)26(24,25)21-13-8-6-12(20)7-9-13/h3-11,21H,2H2,1H3
• InChIKey: SUFMFRWLORNKTP-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)Nc4ccc(F)cc4
  OpenEye OEToolkits 1.9.2: CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)Nc4ccc(cc4)F
  ACDLabs 12.01: CCN2C(=O)c1c3c(ccc1)c(ccc23)S(=O)(=O)Nc4ccc(F)cc4
• Formula: C19 H15 F N2 O3 S
• Name: 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
• ChEMBL: CHEMBL3780398
• ZINC: ZINC000001463014
• PDB chain: 5cp5 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cp5 Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): W81 P82 F83 L92 L94 N140 D145 I146 M149
• Binding residue (residue number reindexed from 1): W42 P43 F44 L53 L55 N101 D106 I107 M110
• Annotation score: 1
• Binding affinity: MOAD: Kd=1.234uM
  PDBbind-CN: -logKd/Ki=5.91,Kd=1.234uM
  BindingDB: IC50=1530nM,Kd=1234nM

External links

• PDB: RCSB:5cp5, PDBe:5cp5, PDBj:5cp5
• PDBsum: 5cp5
• PubMed: 26731490
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)