Structure of PDB 3ish Chain C Binding Site BS01

Receptor Information
>3ish Chain C (length=311) 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
ALSVISYLEHH
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 chain3ish Chain C Residue 348 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ish Crystal structure of Helicobacter pylori thioredoxin reductase
Resolution2.43 Å
Binding residue
(original residue number in PDB)		G8 G10 P11 A12 E32 K33 G38 Q39 I40 I46 N48 A80 V81 T110 G111 C136 G280 D281 K288 Q289 V290
Binding residue
(residue number reindexed from 1)		G8 G10 P11 A12 E32 K33 G38 Q39 I40 I46 N48 A80 V81 T110 G111 C136 G280 D281 K288 Q289 V290
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ish, PDBe:3ish, PDBj:3ish
PDBsum3ish
PubMed
UniProtP56431|TRXB_HELPY Thioredoxin reductase (Gene Name=trxB)

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