2025-06-21_00000147|ligand|9J71

Crystal strcuture of Keap1_compound_7; X-ray diffraction 2.99Å
Protein #1 288 residues (99% resolved)

PKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT

PKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Non polymer #2 A1EMI

InChI=1S/C64H68N10O19S4/c1-89-45-15-23-49(24-16-45)96(85,86)73(41-61(67)77)57-29-27-55(51-7-3-5-9-53(51)57)71(39-59(65)75)94(81,82)47-19-11-43(12-20-47)69-63(79)31-33-91-35-37-93-38-36-92-34-32-64(80)70-44-13-21-48(22-14-44)95(83,84)72(40-60(66)76)56-28-30-58(54-10-6-4-8-52(54)56)74(42-62(68)78)97(87,88)50-25-17-46(90-2)18-26-50/h3-30H,31-42H2,1-2H3,(H2,65,75)(H2,66,76)(H2,67,77)(H2,68,78)(H,69,79)(H,70,80)

COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCOCCOCCOCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC
Non polymer #3 GFD

InChI=1S/C27H27N5O7S2/c1-39-19-8-12-21(13-9-19)41(37,38)32(17-27(30)34)25-15-14-24(22-4-2-3-5-23(22)25)31(16-26(29)33)40(35,36)20-10-6-18(28)7-11-20/h2-15H,16-17,28H2,1H3,(H2,29,33)(H2,30,34)

COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)N
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Reference