2026-05-30_00000206|ligand|9TZW

SARM1 TIR with BEXi adduct 6; Electron microscopy 3.30Å

Protein #1 142 residues (97% resolved)

Raw Sequence ...

SDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

SDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1JZX

InChI=1S/C33H37N9O14P2/c34-29-24-30(37-16-36-29)42(17-38-24)32-28(46)26(44)22(55-32)15-53-58(50,51)56-57(48,49)52-14-21-25(43)27(45)31(54-21)41-11-8-19(9-12-41)13-18-4-6-20(7-5-18)39-33(47)40-23-3-1-2-10-35-23/h1-12,16-17,21-22,25-28,31-32,43-46H,13-15H2,(H5-,34,35,36,37,39,40,47,48,49,50,51)/p+1/t21-,22-,25-,26-,27-,28-,31-,32-/m1/s1

InChI=1S/C33H37N9O14P2/c34-29-24-30(37-16-36-29)42(17-38-24)32-28(46)26(44)22(55-32)15-53-58(50,51)56-57(48,49)52-14-21-25(43)27(45)31(54-21)41-11-8-19(9-12-41)13-18-4-6-20(7-5-18)39-33(47)40-23-3-1-2-10-35-23/h1-12,16-17,21-22,25-28,31-32,43-46H,13-15H2,(H5-,34,35,36,37,39,40,47,48,49,50,51)/p+1/t21-,22-,25-,26-,27-,28-,31-,32-/m1/s1

SMILES: c1ccnc(c1)NC(=O)Nc2ccc(cc2)Cc3cc[n+](cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O

c1ccnc(c1)NC(=O)Nc2ccc(cc2)Cc3cc[n+](cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O

Biounit #1 homo-tetramer

Reference