Structure of PDB 3f8r Chain B Binding Site BS01

Receptor Information
>3f8r Chain B (length=309) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPGEKFDVIIVGLGPAAYGAALYSARYMLKTLVIGETPGGQLTEAGIVD
DYLGLIEIQASDMIKVFNKHIEKYEVPVLLDIVEKIENRDEFVVKTKRKG
EFKADSVILGIGVKRRKLGVPGEQEFAGRGISYCSVCDAPLFKNRVVAVI
GGGDSALEGAEILSSYSTKVYLIHRRDTFKAQPIYVETVKKKPNVEFVLN
SVVKEIKGDKVVKQVVVENLKTGEIKELNVNGVFIEIGFDPPTDFAKSNG
IETDTNGYIKVDEWMRTSVPGVFAAGDCTSAWLGFRQVITAVAQGAVAAT
SAYRYVTEK
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3f8r Chain B Residue 4002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f8r Structure and stability of a thioredoxin reductase from Sulfolobus solfataricus: a thermostable protein with two functions
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G163 D164 S165 R185 R186 K190 Y195 I247 G248 G294
Binding residue
(residue number reindexed from 1)		G153 D154 S155 R175 R176 K180 Y185 I237 G238 G284
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C144 C147 D148
Catalytic site (residue number reindexed from 1) C134 C137 D138
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:3f8r, PDBe:3f8r, PDBj:3f8r
PDBsum3f8r
PubMed19110078
UniProtQ8X236

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