2026-04-18_00000003|ligand|10RC

Human SARM1 TIR domain bound to compound 22; X-ray diffraction 1.90Å

Protein #1 143 residues (98% resolved)

Raw Sequence ...

SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1C9I

InChI=1S/C43H47FN14O13P2/c1-55(2)12-9-46-31-30(26-15-23-24(39-47-7-4-8-48-39)13-22(44)14-25(23)53-26)49-16-27-33(31)56(3)40(54-27)21-5-10-57(11-6-21)42-36(61)34(59)28(69-42)17-67-72(63,64)71-73(65,66)68-18-29-35(60)37(62)43(70-29)58-20-52-32-38(45)50-19-51-41(32)58/h4-8,10-11,13-16,19-20,28-29,34-37,42-43,59-62H,9,12,17-18H2,1-3H3,(H5,45,46,50,51,54,63,64,65,66)/p+1/t28-,29-,34-,35-,36-,37-,42-,43-/m1/s1

InChI=1S/C43H47FN14O13P2/c1-55(2)12-9-46-31-30(26-15-23-24(39-47-7-4-8-48-39)13-22(44)14-25(23)53-26)49-16-27-33(31)56(3)40(54-27)21-5-10-57(11-6-21)42-36(61)34(59)28(69-42)17-67-72(63,64)71-73(65,66)68-18-29-35(60)37(62)43(70-29)58-20-52-32-38(45)50-19-51-41(32)58/h4-8,10-11,13-16,19-20,28-29,34-37,42-43,59-62H,9,12,17-18H2,1-3H3,(H5,45,46,50,51,54,63,64,65,66)/p+1/t28-,29-,34-,35-,36-,37-,42-,43-/m1/s1

SMILES: Cn1c2c(cnc(c2NCCN(C)C)c3cc4c(cc(cc4[nH]3)F)c5ncccn5)nc1c6cc[n+](cc6)[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)n9cnc1c9ncnc1N)O)O)O)O

Cn1c2c(cnc(c2NCCN(C)C)c3cc4c(cc(cc4[nH]3)F)c5ncccn5)nc1c6cc[n+](cc6)[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)n9cnc1c9ncnc1N)O)O)O)O

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Reference