2026-01-31_00000115|ligand|9MW1

Structure of SARM1 TIR domain bound to G8758; X-ray diffraction 2.10Å

Protein #1 143 residues (97% resolved)

Raw Sequence ...

GSDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

GSDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1BTS

InChI=1S/C23H24ClFN4O12P2/c24-14-2-1-13(9-15(14)25)17-5-8-29(23(32)40-17)19-10-16(26-27-19)12-3-6-28(7-4-12)22-21(31)20(30)18(39-22)11-38-43(36,37)41-42(33,34)35/h1-4,6-7,9-10,17-18,20-22,30-31H,5,8,11H2,(H3,33,34,35,36,37)/p+1/t17-,18-,20-,21-,22-/m1/s1

InChI=1S/C23H24ClFN4O12P2/c24-14-2-1-13(9-15(14)25)17-5-8-29(23(32)40-17)19-10-16(26-27-19)12-3-6-28(7-4-12)22-21(31)20(30)18(39-22)11-38-43(36,37)41-42(33,34)35/h1-4,6-7,9-10,17-18,20-22,30-31H,5,8,11H2,(H3,33,34,35,36,37)/p+1/t17-,18-,20-,21-,22-/m1/s1

SMILES: c1cc(c(cc1[C@H]2CCN(C(=O)O2)c3cc(n[nH]3)c4cc[n+](cc4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)O)O)O)F)Cl

c1cc(c(cc1[C@H]2CCN(C(=O)O2)c3cc(n[nH]3)c4cc[n+](cc4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)O)O)O)F)Cl

Biounit #1 homo-dimer

Reference