Structure of PDB 3f8d Chain A Binding Site BS01

Receptor Information
>3f8d Chain A (length=308) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPGEKFDVIIVGLGPAAYGAALYSARYMLKTLVIGETPGGQLTEAGIVD
DYLGLIEIQASDMIKVFNKHIEKYEVPVLLDIVEKIENREFVVKTKRKGE
FKADSVILGIGVKRRKLGVPGEQEFAGRGISYCSVADAPLFKNRVVAVIG
GGDSALEGAEILSSYSTKVYLIHRRDTFKAQPIYVETVKKKPNVEFVLNS
VVKEIKGDKVVKQVVVENLKTGEIKELNVNGVFIEIGFDPPTDFAKSNGI
ETDTNGYIKVDEWMRTSVPGVFAAGDCTSAWLGFRQVITAVAQGAVAATS
AYRYVTEK
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 chain3f8d Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f8d Structure and stability of a thioredoxin reductase from Sulfolobus solfataricus: a thermostable protein with two functions
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V21 G22 L23 G24 P25 A26 G45 E46 T47 G50 Q51 E54 A55 V58 D60 I91 V92 G120 I121 G122 C144 A147 G286 D287 R296 Q297 V298
Binding residue
(residue number reindexed from 1)		V12 G13 L14 G15 P16 A17 G36 E37 T38 G41 Q42 E45 A46 V49 D51 I82 V83 G109 I110 G111 C133 A136 G275 D276 R285 Q286 V287
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C144 A147 D148
Catalytic site (residue number reindexed from 1) C133 A136 D137
Enzyme Commision number 1.6.99.3: Deleted entry.
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:3f8d, PDBe:3f8d, PDBj:3f8d
PDBsum3f8d
PubMed19110078
UniProtQ8X236

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