2026-01-31_00000116|ligand|9MW2

Structure of SARM1 TIR domain bound to G6831; X-ray diffraction 1.75Å

Protein #1 143 residues (96% resolved)

Raw Sequence ...

GSDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

GSDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1BU7

InChI=1S/C36H41ClFN7O14P2/c37-21-2-1-18(9-22(21)38)19-3-8-45(25(46)10-19)36-13-35(14-36,15-36)20-4-6-43(7-5-20)33-29(49)27(47)23(57-33)11-55-60(51,52)59-61(53,54)56-12-24-28(48)30(50)34(58-24)44-17-42-26-31(39)40-16-41-32(26)44/h1-2,4-7,9,16-17,19,23-24,27-30,33-34,47-50H,3,8,10-15H2,(H3-,39,40,41,51,52,53,54)/p+1/t19-,23+,24+,27+,28+,29+,30+,33+,34+,35-,36+/m0/s1

InChI=1S/C36H41ClFN7O14P2/c37-21-2-1-18(9-22(21)38)19-3-8-45(25(46)10-19)36-13-35(14-36,15-36)20-4-6-43(7-5-20)33-29(49)27(47)23(57-33)11-55-60(51,52)59-61(53,54)56-12-24-28(48)30(50)34(58-24)44-17-42-26-31(39)40-16-41-32(26)44/h1-2,4-7,9,16-17,19,23-24,27-30,33-34,47-50H,3,8,10-15H2,(H3-,39,40,41,51,52,53,54)/p+1/t19-,23+,24+,27+,28+,29+,30+,33+,34+,35-,36+/m0/s1

SMILES: c1cc(c(cc1[C@H]2CCN(C(=O)C2)C34CC(C3)(C4)c5cc[n+](cc5)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)O)O)O)O)F)Cl

c1cc(c(cc1[C@H]2CCN(C(=O)C2)C34CC(C3)(C4)c5cc[n+](cc5)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)O)O)O)O)F)Cl

Biounit #1 homo-dimer

Reference