2026-04-18_00000364|ligand|9ZYT

Crystal Structure of BRD4 Bromodomain BD1 in Complex with Small Molecule PLX-3618; X-ray diffraction 1.66Å

Protein #1 124 residues (100% resolved)

Raw Sequence ...

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP

Canonical Sequence ...

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP

Non polymer #2 A1C4W

InChI=1S/C32H27N9O2S/c1-17-18(2)44-32-27(17)28(37-25(15-26(33)42)30-39-38-19(3)41(30)32)21-10-8-20(9-11-21)22-6-4-7-23(14-22)36-31(43)24-16-35-40-13-5-12-34-29(24)40/h4-14,16,25H,15H2,1-3H3,(H2,33,42)(H,36,43)/t25-/m0/s1

InChI=1S/C32H27N9O2S/c1-17-18(2)44-32-27(17)28(37-25(15-26(33)42)30-39-38-19(3)41(30)32)21-10-8-20(9-11-21)22-6-4-7-23(14-22)36-31(43)24-16-35-40-13-5-12-34-29(24)40/h4-14,16,25H,15H2,1-3H3,(H2,33,42)(H,36,43)/t25-/m0/s1

SMILES: Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N)c4ccc(cc4)c5cccc(c5)NC(=O)c6cnn7c6nccc7)C

Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N)c4ccc(cc4)c5cccc(c5)NC(=O)c6cnn7c6nccc7)C

Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Biounit #1 monomer

Biounit #2 monomer

Reference