Structure of PDB 6g0g Chain A Binding Site BS01

Receptor Information

>6g0g Chain A (length=125) Species: 9606 (Homo sapiens)

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: SAS
• InChI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
• InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-N
• SMILES:
  CACTVS 3.341: OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
  ACDLabs 10.04: O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
  OpenEye OEToolkits 1.5.0: c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
  OpenEye OEToolkits 1.5.0: c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
• Formula: C18 H14 N4 O5 S
• Name: 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID;
  SULFASALAZINE
• ChEMBL: CHEMBL421
• DrugBank: DB00795
• ZINC: ZINC000003831490
• PDB chain: 6g0g Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6g0g Discovery of an Unexpected Similarity in Ligand Binding Between BRD4 and PPARgamma
• Resolution: 1.478 Å
• Binding residue (original residue number in PDB): W81 P82 L92 D145 M149
• Binding residue (residue number reindexed from 1): W39 P40 L50 D103 M107
• Annotation score: 1

External links

• PDB: RCSB:6g0g, PDBe:6g0g, PDBj:6g0g
• PDBsum: 6g0g
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)