Structure of PDB 3dgz Chain A Binding Site BS01

Receptor Information
>3dgz Chain A (length=482) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQSFDLLVIGGGSGGLACAKEAAQLGKKVAVADYVEPSPRGTKWGLGGTC
VNVGCIPKKLMHQAALLGGMIRDAHHYGWEVAQPVQHNWKTMAEAVQNHV
KSLNWGHRVQLQDRKVKYFNIKASFVDEHTVRGVDKGGKATLLSAEHIVI
ATGGRPRYPTQVKGALEYGITSDDIFWLKESPGKTLVVGASYVALECAGF
LTGIGLDTTVMMRSIPLRGFDQQMSSLVTEHMESHGTQFLKGCVPSHIKK
LPTNQLQVTWEDHASGKEDTGTFDTVLWAIGRVPETRTLNLEKAGISTNP
KNQKIIVDAQEATSVPHIYAIGDVAEGRPELTPTAIKAGKLLAQRLFGKS
STLMDYSNVPTTVFTPLEYGCVGLSEEEAVALHGQEHVEVYHAYYKPLEF
TVADRDASQCYIKMVCMREPPQLVLGLHFLGPNAGEVTQGFALGIKCGAS
YAQVMQTVGIHPTCSEEVVKLHISKRSGLEPT
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 chain3dgz Chain A Residue 500 [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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PDB3dgz Crystal Structure of Mouse Mitochondrial Thioredoxin Reductase, C-terminal 3-residue truncation
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G13 S16 G17 A35 D36 Y37 G51 T52 C53 G57 C58 K61 A126 T155 G156 Y195 R285 G325 D326 E333 L334 T335
Binding residue
(residue number reindexed from 1)		G10 S13 G14 A32 D33 Y34 G48 T49 C50 G54 C55 K58 A123 T152 G153 Y192 R282 G322 D323 E330 L331 T332
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L49 C53 C58 K61 Y195 E199 G462 H464 E469
Catalytic site (residue number reindexed from 1) L46 C50 C55 K58 Y192 E196 G459 H461 E466
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0042803 protein homodimerization activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0000305 response to oxygen radical
GO:0006979 response to oxidative stress
GO:0007507 heart development
GO:0030097 hemopoiesis
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3dgz, PDBe:3dgz, PDBj:3dgz
PDBsum3dgz
PubMed
UniProtQ9JLT4|TRXR2_MOUSE Thioredoxin reductase 2, mitochondrial (Gene Name=Txnrd2)

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