2024-12-07_00000317
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ligand
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8ZM8
Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221;
X-ray diffraction 3.00Å
Protein #1
141 residues (77% resolved)
Raw Sequence ...
MKKGHHHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
Canonical Sequence ...
MKKGHHHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
Non polymer #2
A1L1X
InChI=1S/C32H34FN3O5/c1-8-27-34-24(16-39-7)28(35-27)26-14-22-30(41-26)23(15-36(6)31(22)37)21-13-19(32(4,5)38)9-10-25(21)40-29-17(2)11-20(33)12-18(29)3/h9-15,38H,8,16H2,1-7H3,(H,34,35)
InChI=1S/C32H34FN3O5/c1-8-27-34-24(16-39-7)28(35-27)26-14-22-30(41-26)23(15-36(6)31(22)37)21-13-19(32(4,5)38)9-10-25(21)40-29-17(2)11-20(33)12-18(29)3/h9-15,38H,8,16H2,1-7H3,(H,34,35)
SMILES: CCc1[nH]c(c(n1)COC)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5c(cc(cc5C)F)C)C(C)(C)O
CCc1[nH]c(c(n1)COC)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5c(cc(cc5C)F)C)C(C)(C)O
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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