2024-10-26_00000274|ligand|9F2P

Crystal structure of Keap1 kelch domain in complex with a fluorenone-based small molecule inhibitor at 1.36A resolution; X-ray diffraction 1.36Å
Protein #1 304 residues (96% resolved)

GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC

GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Non polymer #2 A1H9C

InChI=1S/C30H24N2O7S/c1-39-20-12-14-21(15-13-20)40(37,38)31-17-18-6-4-7-19(16-18)27(30(35)36)32-29(34)25-11-5-10-24-26(25)22-8-2-3-9-23(22)28(24)33/h2-16,27,31H,17H2,1H3,(H,32,34)(H,35,36)/t27-/m1/s1

COc1ccc(cc1)S(=O)(=O)NCc2cccc(c2)[C@H](C(=O)O)NC(=O)c3cccc4c3-c5ccccc5C4=O
Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
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Reference