2025-10-18_00000407|ligand|9UJJ

Crystal structure of the BTB domain mouse Keap1 in complex with CDDO-Me; X-ray diffraction 3.43Å

Protein #1 130 residues (100% resolved)

Raw Sequence ...

RTFSYTLEDHTKQAFGVMNELRLSQQLCDVTLQVKYEDIPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISVGEKCVLHVMNGAVMYQIDSVVRACADFLVQQL

Canonical Sequence ...

RTFSYTLEDHTKQAFGVMNELRLSQQLCDVTLQVKYEDIPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISVGEKCVLHVMNGAVMYQIDSVVRACADFLVQQL

Non polymer #2 A1L9B

InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20?,22?,24?,29-,30+,31+,32-/m0/s1

InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20?,22?,24?,29-,30+,31+,32-/m0/s1

SMILES: C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC

C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Biounit #3 homo-dimer

Biounit #4 homo-dimer

Reference