Structure of PDB 5d25 Chain A Binding Site BS01

Receptor Information

>5d25 Chain A (length=124) Species: 9606 (Homo sapiens)

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: 56M
• InChI: InChI=1S/C19H25N3O5S/c1-6-22(7-2)28(26,27)14-8-9-16(24)15(10-14)21-19(25)18-11(3)17(13(5)23)12(4)20-18/h8-10,20,24H,6-7H2,1-5H3,(H,21,25)
• InChIKey: NKUTZMBFZKWADP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(c(C(C)=O)c(n2)C)C)=O
  OpenEye OEToolkits 1.9.2: CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c(c(c([nH]2)C)C(=O)C)C)O
  CACTVS 3.385: CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
• Formula: C19 H25 N3 O5 S
• Name: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• ChEMBL: CHEMBL3786406
• ZINC: ZINC000013003420
• PDB chain: 5d25 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5d25 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): W81 P82 Q85 V87 K91 L92 N140 I146
• Binding residue (residue number reindexed from 1): W39 P40 Q43 V45 K49 L50 N98 I104
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.46uM
  PDBbind-CN: -logKd/Ki=6.30,Kd=0.50uM
  BindingDB: Kd=460nM

External links

• PDB: RCSB:5d25, PDBe:5d25, PDBj:5d25
• PDBsum: 5d25
• PubMed: 26731611
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)