2025-12-20_00000074|ligand|9HQH

SARM1 TIR domain in complex with compound 28-ADPR; X-ray diffraction 1.99Å

Protein #1 148 residues (95% resolved)

Raw Sequence ...

GGSSGSGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Canonical Sequence ...

GGSSGSGDTPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ

Non polymer #2 A1IWN

InChI=1S/C34H42F2N8O16P2/c1-42(33(49)41-23-14-54-15-34(23,35)36)20(11-55-19-5-3-2-4-6-19)18-7-9-43(10-8-18)31-27(47)25(45)21(58-31)12-56-61(50,51)60-62(52,53)57-13-22-26(46)28(48)32(59-22)44-17-40-24-29(37)38-16-39-30(24)44/h2-10,16-17,20-23,25-28,31-32,45-48H,11-15H2,1H3,(H4-,37,38,39,41,49,50,51,52,53)/p+1/t20-,21+,22-,23+,25+,26+,27+,28+,31+,32+/m0/s1

InChI=1S/C34H42F2N8O16P2/c1-42(33(49)41-23-14-54-15-34(23,35)36)20(11-55-19-5-3-2-4-6-19)18-7-9-43(10-8-18)31-27(47)25(45)21(58-31)12-56-61(50,51)60-62(52,53)57-13-22-26(46)28(48)32(59-22)44-17-40-24-29(37)38-16-39-30(24)44/h2-10,16-17,20-23,25-28,31-32,45-48H,11-15H2,1H3,(H4-,37,38,39,41,49,50,51,52,53)/p+1/t20-,21+,22-,23+,25+,26+,27+,28+,31+,32+/m0/s1

SMILES: CN([C@@H](COc1ccccc1)c2cc[n+](cc2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)N[C@@H]7COCC7(F)F

CN([C@@H](COc1ccccc1)c2cc[n+](cc2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4[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