2025-06-21_00000148|ligand|9J7F

Crystal strcuture of Keap1_compound_1; X-ray diffraction 2.99Å

Protein #1 288 residues (100% resolved)

Raw Sequence ...

PKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT

Canonical Sequence ...

Non polymer #2 A1EMN

InChI=1S/C59H58N10O16S4/c1-84-40-18-26-44(27-19-40)88(80,81)68(36-56(62)72)52-32-30-50(46-8-3-5-10-48(46)52)66(34-54(60)70)86(76,77)42-22-14-38(15-23-42)64-58(74)12-7-13-59(75)65-39-16-24-43(25-17-39)87(78,79)67(35-55(61)71)51-31-33-53(49-11-6-4-9-47(49)51)69(37-57(63)73)89(82,83)45-28-20-41(85-2)21-29-45/h3-6,8-11,14-33H,7,12-13,34-37H2,1-2H3,(H2,60,70)(H2,61,71)(H2,62,72)(H2,63,73)(H,64,74)(H,65,75)

InChI=1S/C59H58N10O16S4/c1-84-40-18-26-44(27-19-40)88(80,81)68(36-56(62)72)52-32-30-50(46-8-3-5-10-48(46)52)66(34-54(60)70)86(76,77)42-22-14-38(15-23-42)64-58(74)12-7-13-59(75)65-39-16-24-43(25-17-39)87(78,79)67(35-55(61)71)51-31-33-53(49-11-6-4-9-47(49)51)69(37-57(63)73)89(82,83)45-28-20-41(85-2)21-29-45/h3-6,8-11,14-33H,7,12-13,34-37H2,1-2H3,(H2,60,70)(H2,61,71)(H2,62,72)(H2,63,73)(H,64,74)(H,65,75)

SMILES: COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC

COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Reference