2025-08-30_00000142|ligand|9HWW

Crystal structure of the Keap1 Kelch domain in complex with the small molecule UCAB#1032 at 1.61 Angstrom resolution; X-ray diffraction 1.61Å
Protein #1 304 residues (95% resolved)

GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC

GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Non polymer #2 A1IX0

InChI=1S/C29H31NO6/c31-28(30-23-4-2-1-3-5-23)18-36-24-10-8-19-6-7-20(14-22(19)15-24)25(17-29(32)33)21-9-11-26-27(16-21)35-13-12-34-26/h6-11,14-16,23,25H,1-5,12-13,17-18H2,(H,30,31)(H,32,33)/t25-/m0/s1

c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCCO5
Non polymer #3 DMS

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

CS(=O)C
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Reference