Structure of PDB 6vuj Chain A Binding Site BS01

Receptor Information

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

SNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: RLY
• InChI: InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1
• InChIKey: CZOWHOAXNNGART-QGZVFWFLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)C3CC(=O)N(C3)C
  OpenEye OEToolkits 2.0.7: CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)[C@@H]3CC(=O)N(C3)C
  ACDLabs 12.01: c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O
  CACTVS 3.385: CCN(CC)[S](=O)(=O)c1ccc([CH]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
  CACTVS 3.385: CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
• Formula: C23 H30 N2 O5 S
• Name: N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
• ChEMBL: CHEMBL4777253
• PDB chain: 6vuj Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vuj Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): W81 P82 Q85 P86 V87 D88 L92 Y97 C136 Y139 N140 I146
• Binding residue (residue number reindexed from 1): W39 P40 Q43 P44 V45 D46 L50 Y55 C94 Y97 N98 I104
• Annotation score: 1
• Binding affinity: MOAD: ic50=35.2uM

External links

• PDB: RCSB:6vuj, PDBe:6vuj, PDBj:6vuj
• PDBsum: 6vuj
• PubMed: 32120339
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)