2026-05-30_00000207|ligand|9TZY

SARM1 TIR with BEXi adduct 17; Electron microscopy 2.94Å

Protein #1 142 residues (97% resolved)

Raw Sequence ...

SDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

SDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1JZ0

InChI=1S/C33H42F2N8O15P2/c1-16(18-3-5-20(6-4-18)40-32(48)33(34,35)19-7-10-53-11-19)41-8-9-42(17(41)2)30-26(46)24(44)21(56-30)12-54-59(49,50)58-60(51,52)55-13-22-25(45)27(47)31(57-22)43-15-39-23-28(36)37-14-38-29(23)43/h3-6,8-9,14-16,19,21-22,24-27,30-31,44-47H,7,10-13H2,1-2H3,(H4-,36,37,38,40,48,49,50,51,52)/p+1/t16-,19+,21+,22+,24+,25+,26+,27+,30+,31+/m0/s1

InChI=1S/C33H42F2N8O15P2/c1-16(18-3-5-20(6-4-18)40-32(48)33(34,35)19-7-10-53-11-19)41-8-9-42(17(41)2)30-26(46)24(44)21(56-30)12-54-59(49,50)58-60(51,52)55-13-22-25(45)27(47)31(57-22)43-15-39-23-28(36)37-14-38-29(23)43/h3-6,8-9,14-16,19,21-22,24-27,30-31,44-47H,7,10-13H2,1-2H3,(H4-,36,37,38,40,48,49,50,51,52)/p+1/t16-,19+,21+,22+,24+,25+,26+,27+,30+,31+/m0/s1

SMILES: Cc1n(cc[n+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)[C@@H](C)c6ccc(cc6)NC(=O)C([C@@H]7CCOC7)(F)F

Cc1n(cc[n+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)[C@@H](C)c6ccc(cc6)NC(=O)C([C@@H]7CCOC7)(F)F

Biounit #1 homo-tetramer

Reference