2024-09-28_00000008
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ligand
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8PWC
Crystal structure of MDM2 with Brigimadlin;
X-ray diffraction 1.46Å
Protein #1
110 residues (86% resolved)
Raw Sequence ...
GSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSEN
Canonical Sequence ...
GSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSEN
Non polymer #2
G7I
InChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-9-18-23-12-24-28(38(23)36-27(14)18)25(19-3-2-4-21(33)26(19)34)31(37(24)13-15-5-6-15)20-10-7-16(32)11-22(20)35-30(31)41/h2-4,7-11,15,24-25,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,25-,28+,31+/m0/s1
InChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-9-18-23-12-24-28(38(23)36-27(14)18)25(19-3-2-4-21(33)26(19)34)31(37(24)13-15-5-6-15)20-10-7-16(32)11-22(20)35-30(31)41/h2-4,7-11,15,24-25,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,25-,28+,31+/m0/s1
SMILES: Cc1c(ccc2c1nn3c2C[C@H]4[C@@H]3[C@@H]([C@]5(N4CC6CC6)c7ccc(cc7NC5=O)Cl)c8cccc(c8F)Cl)C(=O)O
Cc1c(ccc2c1nn3c2C[C@H]4[C@@H]3[C@@H]([C@]5(N4CC6CC6)c7ccc(cc7NC5=O)Cl)c8cccc(c8F)Cl)C(=O)O
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Model
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