Structure of PDB 5mit Chain A Binding Site BS02

Receptor Information
>5mit Chain A (length=303) Species: 1359 (Lactococcus cremoris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYDVVIIGSGPAGMTAAMYTARSEMKTLLLERGVPGGQMNNTAEIENYPG
YETIMGPELSMKMAEPLEGLGVENAYGFVTGIEDHGDYKKIITEDDEFIT
KSIIIATGANHRKLEIPGEEEYGARGVSYCAVCDGAFFRNQEILVIGGGD
SAVEEALYLTRFGQSVTIMHRRDKLRAQEIIQQRAFKEEKINFIWDSVPM
EIKGDDKKIQSVVYKNVKTGEVTEKAFGGIFIYVGLDPVAEFVSDLGITD
EAGWIITDDHMRTNIPGIFAVGDVRQKDFRQITTAVGDGAQAAQEAYKFV
VEL
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 chain5mit Chain A Residue 402 [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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PDB5mit The structure of Lactococcus lactis thioredoxin reductase reveals molecular features of photo-oxidative damage.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I150 G151 G152 G153 D154 S155 E158 H174 R175 R176 R180 Y237 V238 G239 R284 Q285
Binding residue
(residue number reindexed from 1)		I146 G147 G148 G149 D150 S151 E154 H170 R171 R172 R176 Y233 V234 G235 R280 Q281
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) V38 P39 M43 E48 C134 C137 D138
Catalytic site (residue number reindexed from 1) V34 P35 M39 E44 C130 C133 D134
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:5mit, PDBe:5mit, PDBj:5mit
PDBsum5mit
PubMed28397795
UniProtA2RLJ5

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