2026-01-31_00000117|ligand|9MW3

Structure of SARM1 TIR domain bound to G2756; X-ray diffraction 1.93Å

Protein #1 143 residues (98% resolved)

Raw Sequence ...

GSDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

GSDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1BTR

InChI=1S/C36H39FN8O14P2/c37-22-3-1-19(2-4-22)21-9-12-44(27(46)13-21)23-5-6-24(39-14-23)20-7-10-43(11-8-20)35-31(49)29(47)25(57-35)15-55-60(51,52)59-61(53,54)56-16-26-30(48)32(50)36(58-26)45-18-42-28-33(38)40-17-41-34(28)45/h1-8,10-11,14,17-18,21,25-26,29-32,35-36,47-50H,9,12-13,15-16H2,(H3-,38,40,41,51,52,53,54)/p+1/t21-,25+,26+,29+,30+,31+,32+,35+,36+/m0/s1

InChI=1S/C36H39FN8O14P2/c37-22-3-1-19(2-4-22)21-9-12-44(27(46)13-21)23-5-6-24(39-14-23)20-7-10-43(11-8-20)35-31(49)29(47)25(57-35)15-55-60(51,52)59-61(53,54)56-16-26-30(48)32(50)36(58-26)45-18-42-28-33(38)40-17-41-34(28)45/h1-8,10-11,14,17-18,21,25-26,29-32,35-36,47-50H,9,12-13,15-16H2,(H3-,38,40,41,51,52,53,54)/p+1/t21-,25+,26+,29+,30+,31+,32+,35+,36+/m0/s1

SMILES: c1cc(ccc1[C@H]2CCN(C(=O)C2)c3ccc(nc3)c4cc[n+](cc4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)F

c1cc(ccc1[C@H]2CCN(C(=O)C2)c3ccc(nc3)c4cc[n+](cc4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)F

Biounit #1 homo-dimer

Reference