Structure of PDB 3f8p Chain A Binding Site BS01

Receptor Information
>3f8p Chain A (length=307) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPGEKFDVIIVGLGPAAYGAALYSARYMLKTLVIGETPGGQLTEAGIVD
DYLGLIEIQASDMIKVFNKHIEKYEVPVLLDIVEKIENEFVVKTKRKGEF
KADSVILGIGVKRRKLGVPGEQEFAGRGISYCSVCDAPLFKNRVVAVIGG
GDSALEGAEILSSYSTKVYLIHRRDTFKAQPIYVETVKKKPNVEFVLNSV
VKEIKGDKVVKQVVVENLKTGEIKELNVNGVFIEIGFDPPTDFAKSNGIE
TDTNGYIKVDEWMRTSVPGVFAAGDCTSAWLGFRQVITAVAQGAVAATSA
YRYVTEK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3f8p Chain A Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f8p Structure and stability of a thioredoxin reductase from Sulfolobus solfataricus: a thermostable protein with two functions
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V21 G22 G24 P25 A26 G45 E46 T47 G50 Q51 V92 G120 I121 G122 G286 D287
Binding residue
(residue number reindexed from 1)		V12 G13 G15 P16 A17 G36 E37 T38 G41 Q42 V83 G108 I109 G110 G274 D275
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C144 C147 D148
Catalytic site (residue number reindexed from 1) C132 C135 D136
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:3f8p, PDBe:3f8p, PDBj:3f8p
PDBsum3f8p
PubMed19110078
UniProtQ8X236

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