Structure of PDB 2q0k Chain B Binding Site BS01

Receptor Information
>2q0k Chain B (length=310) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDCAIIGGGPAGLSAGLYATRGGVKNAVLFEKGMPGGQITGSSEIENYP
GVKEVVSGLDFMQPWQEQCFRFGLKHEMTAVQRVSKKDSHFVILAEDGKT
FEAKSVIIATGGSPKRTGIKGESEYWGKGVSTCATCDGFFYKNKEVAVLG
GGDTAVEEAIYLANICKKVYLIHRRDGFRCAPITLEHAKNNDKIEFLTPY
VVEEIKGDASGVSSLSIKNTATNEKRELVVPGFFIFVGYDVNNAVLKQED
NSMLCKCDEYGSIVVDFSMKTNVQGLFAAGDIRIFAPKQVVCAASDGATA
ALSVISYLEH
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 chain2q0k Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2q0k High-resolution structures of oxidized and reduced thioredoxin reductase from Helicobacter pylori.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G8 G10 P11 A12 E32 K33 G38 Q39 I40 N48 V81 T110 G111 C136 G280 D281 K288 Q289 V290 A293
Binding residue
(residue number reindexed from 1)		G8 G10 P11 A12 E32 K33 G38 Q39 I40 N48 V81 T110 G111 C136 G280 D281 K288 Q289 V290 A293
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C133 C136 D137
Catalytic site (residue number reindexed from 1) C133 C136 D137
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
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
View graph for
Cellular Component
External links
PDB RCSB:2q0k, PDBe:2q0k, PDBj:2q0k
PDBsum2q0k
PubMed17582174
UniProtP56431|TRXB_HELPY Thioredoxin reductase (Gene Name=trxB)

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