Structure of PDB 2nvk Chain X Binding Site BS01

Receptor Information
>2nvk Chain X (length=481) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDYDLIVIGGGSAGLACAKEAVLNGARVACLDFVKPTPTLGTKWGVGGTC
VNVGCIPKKLMHQASLLGEAVHEAAAYGWNVDDKIKPDWHKLVQSVQNHI
KSVNWVTRVDLRDKKVEYINGLGSFVDSHTLLAKLKSGERTITAQTFVIA
VGGRPRYPDIPGAVEYGITSDDLFSLDREPGKTLVVGAGYIGLECAGFLK
GLGYEPTVMVRSIVLRGFDQQMAELVAASMEERGIPFLRKTVPLSVEKQD
DGKLLVKYKNVETGEESEDVYDTVLWAIGRKGLVDDLNLPNAGVTVQKDK
IPVDSQEATNVANIYAVGDIIYGKPELTPVAVLAGRLLARRLYGGSTQRM
DYKDVATTVFTPLEYACVGLSEEDAVKQFGADEIEVFHGYYKPTEFFIPQ
KSVRYCYLKAVAERHGDQRVYGLHYIGPVAGEVIQGFAAALKSGLTINTL
INTVGIHPTTAEEFTRLAITKRSGLDPTPAS
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 chain2nvk Chain X Residue 489 [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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PDB2nvk Structural and Biochemical Studies Reveal Differences in the Catalytic Mechanisms of Mammalian and Drosophila melanogaster Thioredoxin Reductases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I15 G18 S19 A20 D39 F40 T56 G61 C62 K65 L129 G130 V158 Y197 I198 R287 G325 D326 E333 L334 T335
Binding residue
(residue number reindexed from 1)		I8 G11 S12 A13 D32 F33 T49 G54 C55 K58 L122 G123 V151 Y190 I191 R280 G318 D319 E326 L327 T328
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) V53 C57 C62 S488
Catalytic site (residue number reindexed from 1) V46 C50 C55 S481
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0045454 cell redox homeostasis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2nvk, PDBe:2nvk, PDBj:2nvk
PDBsum2nvk
PubMed17385893
UniProtP91938|TRXR1_DROME Thioredoxin reductase 1, mitochondrial (Gene Name=Trxr1)

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