2025-12-20_00000072|ligand|9HQF

SARM1 TIR domain in complex with compound 7-ADPR; X-ray diffraction 1.73Å

Protein #1 148 residues (95% resolved)

Raw Sequence ...

GGSSGSGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

GGSSGSGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1IWL

InChI=1S/C30H40F2N8O16P2/c1-38(29(45)37-19-10-50-11-30(19,31)32)15-3-2-6-51-16-7-39(5-4-14(15)16)27-23(43)21(41)17(54-27)8-52-57(46,47)56-58(48,49)53-9-18-22(42)24(44)28(55-18)40-13-36-20-25(33)34-12-35-26(20)40/h4-5,7,12-13,15,17-19,21-24,27-28,41-44H,2-3,6,8-11H2,1H3,(H4-,33,34,35,37,45,46,47,48,49)/p+1/t15-,17+,18+,19+,21+,22+,23+,24+,27+,28+/m0/s1

InChI=1S/C30H40F2N8O16P2/c1-38(29(45)37-19-10-50-11-30(19,31)32)15-3-2-6-51-16-7-39(5-4-14(15)16)27-23(43)21(41)17(54-27)8-52-57(46,47)56-58(48,49)53-9-18-22(42)24(44)28(55-18)40-13-36-20-25(33)34-12-35-26(20)40/h4-5,7,12-13,15,17-19,21-24,27-28,41-44H,2-3,6,8-11H2,1H3,(H4-,33,34,35,37,45,46,47,48,49)/p+1/t15-,17+,18+,19+,21+,22+,23+,24+,27+,28+/m0/s1

SMILES: CN([C@H]1CCCOc2c1cc[n+](c2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)N[C@@H]7COCC7(F)F

CN([C@H]1CCCOc2c1cc[n+](c2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)N[C@@H]7COCC7(F)F

Biounit #1 homo-dimer

Reference