Structure of PDB 3r9u Chain A Binding Site BS01

Receptor Information
>3r9u Chain A (length=314) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMLDVAIIGGGPAGLSAGLYATRGGLKNVVMFEKGMPGGQITSSSEIE
NYPGVAQVMDGISFMAPWSEQCMRFGLKHEMVGVEQILKNSDGSFTIKLE
GGKTELAKAVIVCTGSAPKKAGFKGEDEFFGKGVSTCATCDGFFYKNKEV
AVLGGGDTALEEALYLANICSKIYLIHRRDEFRAAPSTVEKVKKNEKIEL
ITSASVDEVYGDKMGVAGVKVKLKDGSIRDLNVPGIFTFVGLNVRNEILK
QDDSKFLCNMEEGGQVSVDLKMQTSVAGLFAAGDLRKDAPKQVICAAGDG
AVAALSAMAYIESL
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 chain3r9u Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r9u Thioredoxin-disulfide reductase from Campylobacter jejuni.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		G8 G9 G10 P11 A12 F31 E32 K33 G38 Q39 I40 N48 G80 V81 T111 G112 T155 R242 G280 D281 K288 Q289 V290 A293
Binding residue
(residue number reindexed from 1)		G11 G12 G13 P14 A15 F34 E35 K36 G41 Q42 I43 N51 G83 V84 T114 G115 T158 R245 G283 D284 K291 Q292 V293 A296
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C134 C137 D138
Catalytic site (residue number reindexed from 1) C137 C140 D141
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3r9u, PDBe:3r9u, PDBj:3r9u
PDBsum3r9u
PubMed
UniProtQ0PBZ1

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