Structure of PDB 8pxn Chain D Binding Site BS01

Receptor Information

>8pxn Chain D (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: ZTT
• InChI: InChI=1S/C26H28N2O4/c1-17-23-7-5-21(15-19(23)9-11-27(3)25(17)29)31-13-14-32-22-6-8-24-18(2)26(30)28(4)12-10-20(24)16-22/h5-12,15-18H,13-14H2,1-4H3
• InChIKey: HXVCPXGIAZLACO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H]1c2ccc(cc2C=CN(C1=O)C)OCCOc3ccc4c(c3)C=CN(C(=O)[C@@H]4C)C
  CACTVS 3.385: C[CH]1C(=O)N(C)C=Cc2cc(OCCOc3ccc4[CH](C)C(=O)N(C)C=Cc4c3)ccc12
  CACTVS 3.385: C[C@H]1C(=O)N(C)C=Cc2cc(OCCOc3ccc4[C@@H](C)C(=O)N(C)C=Cc4c3)ccc12
  OpenEye OEToolkits 2.0.7: CC1c2ccc(cc2C=CN(C1=O)C)OCCOc3ccc4c(c3)C=CN(C(=O)C4C)C
• Formula: C26 H28 N2 O4
• Name: (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one;
  (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
• PDB chain: 8pxn Chain D Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pxn Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
• Resolution: 1.952 Å
• Binding residue (original residue number in PDB): W81 V87 L94 Y139 N140 D145 I146
• Binding residue (residue number reindexed from 1): W40 V46 L53 Y98 N99 D104 I105
• Annotation score: 1

External links

• PDB: RCSB:8pxn, PDBe:8pxn, PDBj:8pxn
• PDBsum: 8pxn
• PubMed: 37736196
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)