2024-12-07_00000318
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ligand
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8ZMB
Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13195;
X-ray diffraction 2.79Å
Protein #1
141 residues (77% resolved)
Raw Sequence ...
MKKGHHHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
Canonical Sequence ...
MKKGHHHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
Non polymer #2
A1L0Y
InChI=1S/C34H30FN3O4/c1-19-13-23(35)14-20(2)30(19)41-28-12-11-22(34(3,4)40)15-24(28)26-18-38(5)33(39)25-16-29(42-31(25)26)27-17-36-32(37-27)21-9-7-6-8-10-21/h6-18,40H,1-5H3,(H,36,37)
InChI=1S/C34H30FN3O4/c1-19-13-23(35)14-20(2)30(19)41-28-12-11-22(34(3,4)40)15-24(28)26-18-38(5)33(39)25-16-29(42-31(25)26)27-17-36-32(37-27)21-9-7-6-8-10-21/h6-18,40H,1-5H3,(H,36,37)
SMILES: Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)c6ccccc6)C)C(C)(C)O)C)F
Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)c6ccccc6)C)C(C)(C)O)C)F
Non polymer #3
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
Non polymer #4
PO4
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
SMILES: [O-]P(=O)([O-])[O-]
[O-]P(=O)([O-])[O-]
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Model
Reference
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