Structure of PDB 3cty Chain A Binding Site BS01

Receptor Information
>3cty Chain A (length=304) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERDFDVVIVGAGAAGFSAAVYAARSGFSVAILDKAVAGGLTAEAPLVENY
LGFKSIVGSELAKLFADHAANYAKIREGVEVRSIKKTQGGFDIETNDDTY
HAKYVIITTGTTHKHLGVKGESEYFGKGTSYCSTCDGYLFKGKRVVTIGG
GNSGAIAAISMSEYVKNVTIIEYMPKYMCENAYVQEIKKRNIPYIMNAQV
TEIVGDGKKVTGVKYKDRTTGEEKLIETDGVFIYVGLIPQTSFLKDSGVK
LDERGYIVVDSRQRTSVPGVYAAGDVTSGNFAQIASAVGDGCKAALSLYS
DSIS
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 chain3cty Chain A Residue 1000 [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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PDB3cty Thioredoxin reductase from Thermoplasma acidophilum: a new twist on redox regulation.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V22 G23 G25 A27 L45 D46 K47 G52 L53 T54 A57 P58 N62 V94 T122 G123 S166 Q253 F256 G287 D288 A295 Q296 I297
Binding residue
(residue number reindexed from 1)		V9 G10 G12 A14 L32 D33 K34 G39 L40 T41 A44 P45 N49 V81 T109 G110 S153 Q240 F243 G274 D275 A282 Q283 I284
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) A50 T54 L59 N62 C145 C148 D149
Catalytic site (residue number reindexed from 1) A37 T41 L46 N49 C132 C135 D136
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3cty, PDBe:3cty, PDBj:3cty
PDBsum3cty
PubMed18717593
UniProtQ9HJI4

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