Structure of PDB 4nuc Chain A Binding Site BS01

Receptor Information

>4nuc Chain A (length=126) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: 435
• InChI: InChI=1S/C19H18N4O3S/c1-13-11-16(12-14(2)19(13)24)22-21-15-6-8-17(9-7-15)27(25,26)23-18-5-3-4-10-20-18/h3-12,24H,1-2H3,(H,20,23)/b22-21+
• InChIKey: UPZISPNEBVCTRN-QURGRASLSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc(cc(c1O)C)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3
  ACDLabs 12.01: O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2)C)C)cc3
  OpenEye OEToolkits 1.7.6: Cc1cc(cc(c1O)C)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
  CACTVS 3.385: Cc1cc(cc(C)c1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
• Formula: C19 H18 N4 O3 S
• Name: 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
• ChEMBL: CHEMBL3087052
• ZINC: ZINC000098208474
• PDB chain: 4nuc Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nuc Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): W81 P82 V87 Y139 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 V46 Y98 N99 I105
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.91uM
  PDBbind-CN: -logKd/Ki=6.04,Ki=0.91uM
  BindingDB: Ki=4300nM

External links

• PDB: RCSB:4nuc, PDBe:4nuc, PDBj:4nuc
• PDBsum: 4nuc
• PubMed: 24144283
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)