2026-04-11_00000155|ligand|9QSD

Crystal Structure of Mycobacterium smegmatis thioredoxin reductase in complex with Z854627136; X-ray diffraction 1.87Å
Protein #1 319 residues (96% resolved)

MAHHHHHHMSTSQTVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYPGFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETHQARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGGGDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTEITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVELDDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAERWLAEQD

MAHHHHHHMSTSQTVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYPGFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETHQARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGGGDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTEITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVELDDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAERWLAEQD
Non polymer #2 A1I94

InChI=1S/C7H10N2O3S2/c1-3-6-8-4-5(13-6)7(10)9-14(2,11)12/h4H,3H2,1-2H3,(H,9,10)

CCc1ncc(s1)C(=O)NS(=O)(=O)C
Non polymer #3 FAD

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
Non polymer #4 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #5 MLI

InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2

C(C(=O)[O-])C(=O)[O-]
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Reference