2025-11-08_00000312|ligand|9VEQ

Crystal structure of Keap1 in complex with a small molecule inhibitor, KMN003; X-ray diffraction 1.70Å

Protein #1 290 residues (98% resolved)

Raw Sequence ...

GAPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVT

Canonical Sequence ...

Non polymer #2 A1L98

InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)

InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)

SMILES: CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CCCC(=O)O

CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CCCC(=O)O

Non polymer #3 FMT

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

SMILES: C(=O)O

C(=O)O

Biounit #1 monomer

Biounit #2 monomer

Reference