2026-04-18_00000002|ligand|10RB

Human SARM1 TIR domain bound to compound 14; X-ray diffraction 2.05Å

Protein #1 143 residues (98% resolved)

Raw Sequence ...

SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

SGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1C9H

InChI=1S/C39H45FN12O13P2/c1-49(2)11-8-42-28-27(23-13-20-12-21(40)4-5-22(20)47-23)43-14-24-30(28)50(3)36(48-24)19-6-9-51(10-7-19)38-33(55)31(53)25(63-38)15-61-66(57,58)65-67(59,60)62-16-26-32(54)34(56)39(64-26)52-18-46-29-35(41)44-17-45-37(29)52/h4-7,9-10,12-14,17-18,25-26,31-34,38-39,53-56H,8,11,15-16H2,1-3H3,(H5,41,42,44,45,48,57,58,59,60)/p+1/t25-,26-,31-,32-,33-,34-,38-,39-/m1/s1

InChI=1S/C39H45FN12O13P2/c1-49(2)11-8-42-28-27(23-13-20-12-21(40)4-5-22(20)47-23)43-14-24-30(28)50(3)36(48-24)19-6-9-51(10-7-19)38-33(55)31(53)25(63-38)15-61-66(57,58)65-67(59,60)62-16-26-32(54)34(56)39(64-26)52-18-46-29-35(41)44-17-45-37(29)52/h4-7,9-10,12-14,17-18,25-26,31-34,38-39,53-56H,8,11,15-16H2,1-3H3,(H5,41,42,44,45,48,57,58,59,60)/p+1/t25-,26-,31-,32-,33-,34-,38-,39-/m1/s1

SMILES: Cn1c2c(cnc(c2NCCN(C)C)c3cc4cc(ccc4[nH]3)F)nc1c5cc[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

Cn1c2c(cnc(c2NCCN(C)C)c3cc4cc(ccc4[nH]3)F)nc1c5cc[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