Structure of PDB 8pxm Chain A Binding Site BS01

Receptor Information

>8pxm Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: ZTY
• InChI: InChI=1S/C29H34N2O4/c1-20-26-10-8-24(18-22(26)12-14-30(3)28(20)32)34-16-6-5-7-17-35-25-9-11-27-21(2)29(33)31(4)15-13-23(27)19-25/h8-15,18-21H,5-7,16-17H2,1-4H3/t20-,21-/m1/s1
• InChIKey: LPZBOHUHUQVYMM-NHCUHLMSSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1c2ccc(cc2C=CN(C1=O)C)OCCCCCOc3ccc4c(c3)C=CN(C(=O)C4C)C
  CACTVS 3.385: C[CH]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[CH](C)C(=O)N(C)C=Cc4c3)ccc12
  CACTVS 3.385: C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[C@@H](C)C(=O)N(C)C=Cc4c3)ccc12
  OpenEye OEToolkits 2.0.7: C[C@@H]1c2ccc(cc2C=CN(C1=O)C)OCCCCCOc3ccc4c(c3)C=CN(C(=O)[C@@H]4C)C
• Formula: C29 H34 N2 O4
• Name: (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one;
  (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
• PDB chain: 8pxm Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pxm Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
• Resolution: 2.378 Å
• Binding residue (original residue number in PDB): W81 P82 F83 Y139 D145 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 F42 Y98 D104 I105 M108
• Annotation score: 1

External links

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