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- PDB-2iem: Solution structure of an oxidized form (Cys51-Cys198) of E. coli ... -

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Basic information

Entry
Database: PDB / ID: 2iem
TitleSolution structure of an oxidized form (Cys51-Cys198) of E. coli Methionine Sulfoxide Reductase A (MsrA)
ComponentsPeptide methionine sulfoxide reductase msrA
KeywordsOXIDOREDUCTASE / Methionine Sulfoxide Reductase A / NMR solution 3D structure / dynamics / catalytic mechanism / intramolecular disulfide bond formation
Function / homology
Function and homology information


L-methionine-(S)-S-oxide reductase activity / oxidoreductase activity, acting on a sulfur group of donors, disulfide as acceptor / peptide-methionine (S)-S-oxide reductase / peptide-methionine (S)-S-oxide reductase activity / protein repair / protein modification process / cellular response to oxidative stress / response to oxidative stress / cytosol / cytoplasm
Similarity search - Function
Peptide Methionine Sulfoxide Reductase; Chain A / Peptide methionine sulphoxide reductase MsrA / Peptide methionine sulphoxide reductase MsrA domain / Peptide methionine sulphoxide reductase MsrA superfamily / Peptide methionine sulfoxide reductase / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Peptide methionine sulfoxide reductase MsrA
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodSOLUTION NMR
AuthorsCoudevylle, N. / Antoine, M. / Bouguet-Bonnet, S. / Mutzenhardt, P. / Boschi-Muller, S. / Branlant, G. / Cung, M.T.
CitationJournal: J.Mol.Biol. / Year: 2007
Title: Solution Structure and Backbone Dynamics of the Reduced Form and an Oxidized Form of E. coli Methionine Sulfoxide Reductase A (MsrA): Structural Insight of the MsrA Catalytic Cycle.
Authors: Coudevylle, N. / Antoine, M. / Bouguet-Bonnet, S. / Mutzenhardt, P. / Boschi-Muller, S. / Branlant, G. / Cung, M.T.
History
DepositionSep 19, 2006Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 13, 2007Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Oct 20, 2021Group: Database references / Derived calculations
Category: database_2 / pdbx_struct_assembly ...database_2 / pdbx_struct_assembly / pdbx_struct_oper_list / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Peptide methionine sulfoxide reductase msrA


Theoretical massNumber of molelcules
Total (without water)23,1731
Polymers23,1731
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 200target function
RepresentativeModel #1fewest violations

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Components

#1: Protein Peptide methionine sulfoxide reductase msrA / Protein-methionine-S-oxide reductase / Peptide MetO / reductase


Mass: 23172.656 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: msrA / Production host: Escherichia coli (E. coli) / References: UniProt: P0A744, EC: 1.8.4.6

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1113D 13C-separated ROESY
1213D 15N-separated ROESY

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Sample preparation

DetailsContents: 1 mM MsrA U-15N,13C; 50 mM phosphate buffer NA; 90% H2O, 10% D2O
Solvent system: 90% H2O/10% D2O
Sample conditionspH: 7.1 / Temperature: 298 K

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NMR measurement

RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelengthRelative weight: 1
NMR spectrometerType: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz

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Processing

NMR software
NameClassification
DYANAstructure solution
DYANArefinement
NMR representativeSelection criteria: fewest violations
NMR ensembleConformer selection criteria: target function / Conformers calculated total number: 200 / Conformers submitted total number: 20

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