Structure of PDB 3eao Chain B Binding Site BS02

Receptor Information
>3eao Chain B (length=490) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTC
VNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHI
GSLNWGYRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLI
ATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFL
AGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQI
EAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKI
NEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYG
GSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPL
EWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCG
LTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCCG
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 chain3eao Chain B Residue 601 [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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PDB3eao Crystal structure and catalysis of the selenoprotein thioredoxin reductase 1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L168 A198 S199 Y200 V201 R221 S222 R226 V252 V291 G292 R293
Binding residue
(residue number reindexed from 1)		L159 A189 S190 Y191 V192 R212 S213 R217 V243 V282 G283 R284
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L55 C59 C64 K67 Y200 E204 G470 H472 E477 G496 C497
Catalytic site (residue number reindexed from 1) L46 C50 C55 K58 Y191 E195 G461 H463 E468 G487 C488
Enzyme Commision number 1.11.1.2: NADPH peroxidase.
1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016174 NAD(P)H oxidase H2O2-forming activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0033797 selenate reductase activity
GO:0042802 identical protein binding
GO:0045340 mercury ion binding
GO:0050137 NADPH peroxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0001707 mesoderm formation
GO:0006979 response to oxidative stress
GO:0007369 gastrulation
GO:0008283 cell population proliferation
GO:0009410 response to xenobiotic stimulus
GO:0010269 response to selenium ion
GO:0016259 selenocysteine metabolic process
GO:0042537 benzene-containing compound metabolic process
GO:0042744 hydrogen peroxide catabolic process
GO:0043065 positive regulation of apoptotic process
GO:0045454 cell redox homeostasis
GO:0048678 response to axon injury
GO:0055093 response to hyperoxia
GO:0070276 halogen metabolic process
GO:0070995 NADPH oxidation
GO:0071280 cellular response to copper ion
GO:0071455 cellular response to hyperoxia
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0043025 neuronal cell body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3eao, PDBe:3eao, PDBj:3eao
PDBsum3eao
PubMed19054767
UniProtO89049|TRXR1_RAT Thioredoxin reductase 1, cytoplasmic (Gene Name=Txnrd1)

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