2026-04-18_00000001|ligand|10RA

Human SARM1 TIR domain bound to compound 6; X-ray diffraction 1.79Å

Protein #1 144 residues (97% resolved)

Raw Sequence ...

SNADTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

SNADTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1C9A

InChI=1S/C34H33FN10O13P2/c35-18-1-2-19-17(7-18)8-20(41-19)22-11-44-10-21(42-25(44)9-37-22)16-3-5-43(6-4-16)33-29(48)27(46)23(56-33)12-54-59(50,51)58-60(52,53)55-13-24-28(47)30(49)34(57-24)45-15-40-26-31(36)38-14-39-32(26)45/h1-11,14-15,23-24,27-30,33-34,41,46-49H,12-13H2,(H3-,36,38,39,50,51,52,53)/p+1/t23-,24-,27-,28-,29-,30-,33-,34-/m1/s1

InChI=1S/C34H33FN10O13P2/c35-18-1-2-19-17(7-18)8-20(41-19)22-11-44-10-21(42-25(44)9-37-22)16-3-5-43(6-4-16)33-29(48)27(46)23(56-33)12-54-59(50,51)58-60(52,53)55-13-24-28(47)30(49)34(57-24)45-15-40-26-31(36)38-14-39-32(26)45/h1-11,14-15,23-24,27-30,33-34,41,46-49H,12-13H2,(H3-,36,38,39,50,51,52,53)/p+1/t23-,24-,27-,28-,29-,30-,33-,34-/m1/s1

SMILES: c1cc2c(cc1F)cc([nH]2)c3cn4cc(nc4cn3)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

c1cc2c(cc1F)cc([nH]2)c3cn4cc(nc4cn3)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

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Reference