Structure of PDB 6wgx Chain A Binding Site BS01

Receptor Information

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

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: U0D
• InChI: InChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
• InChIKey: XTJARSYKQDZEOI-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n2(cnc(c1ccc(cc1)C(F)(F)F)c2c3ccnc(n3)Nc4cc(cc(c4)C)C)C5CCN(CC5)CCN(C)C
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCN(CC4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C
  CACTVS 3.385: CN(C)CCN1CCC(CC1)n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc(C)cc(C)c5)n4
• Formula: C31 H36 F3 N7
• Name: 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
• ChEMBL: CHEMBL5199938
• PDB chain: 6wgx Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wgx Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
• Resolution: 1.53 Å
• Binding residue (original residue number in PDB): W81 P82 F83 V87 L92 Y97 M105 M132 C136 N140 I146
• Binding residue (residue number reindexed from 1): W39 P40 F41 V45 L50 Y55 M63 M90 C94 N98 I104
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.15uM

External links

• PDB: RCSB:6wgx, PDBe:6wgx, PDBj:6wgx
• PDBsum: 6wgx
• PubMed: 32975004
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)