2025-12-06_00000112|ligand|9KVW

Crystal Structures of Keap1-compound complexes; X-ray diffraction 1.44Å

Protein #1 288 residues (97% resolved)

Raw Sequence ...

PKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT

Canonical Sequence ...

Non polymer #2 A1EHH

InChI=1S/C38H44N6O9S2/c1-52-28-8-12-30(13-9-28)55(50,51)44(25-36(40)46)34-15-14-33(31-4-2-3-5-32(31)34)43(24-35(39)45)54(48,49)29-10-6-27(7-11-29)41-37(47)16-20-42-21-17-38(18-22-42)19-23-53-26-38/h2-15H,16-26H2,1H3,(H2,39,45)(H2,40,46)(H,41,47)

InChI=1S/C38H44N6O9S2/c1-52-28-8-12-30(13-9-28)55(50,51)44(25-36(40)46)34-15-14-33(31-4-2-3-5-32(31)34)43(24-35(39)45)54(48,49)29-10-6-27(7-11-29)41-37(47)16-20-42-21-17-38(18-22-42)19-23-53-26-38/h2-15H,16-26H2,1H3,(H2,39,45)(H2,40,46)(H,41,47)

SMILES: COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCC6(CC5)CCOC6

COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCC6(CC5)CCOC6

Biounit #1 monomer

Reference