2026-04-11_00000015|ligand|22FD

Crystal structure of thioredoxin gluthathione reductase from Schistosoma japonicum with the U597C mutation in complex with NADPH; X-ray diffraction 1.90Å
Protein #1 598 residues (99% resolved)

MPPIDGTSQWLQRTIESAAVIVFSKTTCPFCKKLKDVLAEAKIKHATIELDQLSNGSVIQKALSSFSKIETVPQMFVRGKFIGDSKAVLNYHNNNQLQAIVNENKYDYDLIIIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPMGTTWGLGGTCVNVGCIPKKLMHQAGLLSHSLEDAQHFGWSLDKSKISHDWSTMVEGVQSHIGSLNWGYKVSLRDNAVTYLNARGMLLSSHEVQITEKNKKVSTITGNKIILATGERPKYPEIPGAIEYGITSDDLFSLPYFPGKTLVVGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEITQLKPVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKLNCEAVGVKLDKNGRVVCSDDEQTTVSNIYAIGDINAGKPQLTPVAIHAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDNDIEVYHSHFKPLEWTVAHREDNVCYMKLVCRISDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKEDFDRTIGIHPTCSETFTTLHVTKRSGGSAAVTGCCG

MPPIDGTSQWLQRTIESAAVIVFSKTTCPFCKKLKDVLAEAKIKHATIELDQLSNGSVIQKALSSFSKIETVPQMFVRGKFIGDSKAVLNYHNNNQLQAIVNENKYDYDLIIIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPMGTTWGLGGTCVNVGCIPKKLMHQAGLLSHSLEDAQHFGWSLDKSKISHDWSTMVEGVQSHIGSLNWGYKVSLRDNAVTYLNARGMLLSSHEVQITEKNKKVSTITGNKIILATGERPKYPEIPGAIEYGITSDDLFSLPYFPGKTLVVGASYVALECAGFLASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEITQLKPVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKLNCEAVGVKLDKNGRVVCSDDEQTTVSNIYAIGDINAGKPQLTPVAIHAGRYLARRLFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDNDIEVYHSHFKPLEWTVAHREDNVCYMKLVCRISDNMRVLGLHVLGPNAGEITQGYAVAIKMGATKEDFDRTIGIHPTCSETFTTLHVTKRSGGSAAVTGCCG
Non polymer #2 ATR

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
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 MLA

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

C(C(=O)O)C(=O)O
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Reference