Structure of PDB 4nud Chain A Binding Site BS01

Receptor Information

>4nud Chain A (length=123) Species: 9606 (Homo sapiens)

NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLN
LPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPG
DDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: NUD
• InChI: InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+
• InChIKey: DZTGIRNXWSZBIM-QURGRASLSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc(c(cc1O)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3
  CACTVS 3.385: Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O
  OpenEye OEToolkits 1.7.6: Cc1cc(c(cc1O)N)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
  ACDLabs 12.01: O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3
• Formula: C18 H17 N5 O3 S
• Name: 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
• ChEMBL: CHEMBL3086883
• ZINC: ZINC000097758762
• PDB chain: 4nud Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nud Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): W81 L92 N140 I146
• Binding residue (residue number reindexed from 1): W38 L49 N97 I103
• Annotation score: 1
• Binding affinity: MOAD: Ki<0.0845uM
  PDBbind-CN: -logKd/Ki=7.07,Ki<0.0845uM
  BindingDB: Ki=340nM

External links

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