Structure of PDB 5m5j Chain B Binding Site BS01

Receptor Information
>5m5j Chain B (length=312) Species: 5741 (Giardia intestinalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQRHVRIGIIGGGPAGLTAGIYASRANLKTCVFVGIEHTSQMFTTTDVEN
FPSHTAIKGPALMEAIQNQAEHCGAELLYEDVHSIDVSSRPFKIVHGYEN
ETTLADALIIATGATARRLDCKGEKEYWQKGVSACAVCDSAMATGKEVVV
VGGGDVACEEATYLTKIATKVYMVLRRDKFRASAAMVKKVMNEKLIEIIY
DSAIDEIKGDGKCVTSVSIKNLKDGKTRTLNAGALYWAVGHDPQTSFLKK
GQLEQDEAGYILLKDHPTQRTSVDGVFAAGDCCDHLYRQAVVAAGSGSKA
ALDAERWLAMQE
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(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
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5m5j Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m5j Structural characterization of Giardia duodenalis thioredoxin reductase (gTrxR) and computational analysis of its interaction with NBDHEX.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G13 G14 G15 P16 A17 V36 H40 T41 S42 Q43 M44 N52 D83 V84 A113 T114 G115 G282 D283 R290 Q291 A292 A295
Binding residue
(residue number reindexed from 1)		G11 G12 G13 P14 A15 V34 H38 T39 S40 Q41 M42 N50 D81 V82 A111 T112 G113 G280 D281 R288 Q289 A290 A293
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C137 C140 D141 D157 E161
Catalytic site (residue number reindexed from 1) C135 C138 D139 D155 E159
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019430 removal of superoxide radicals
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5m5j, PDBe:5m5j, PDBj:5m5j
PDBsum5m5j
PubMed28477573
UniProtE2RU27

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