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- PDB-2j15: Cyclic MrIA: An exceptionally stable and potent cyclic conotoxin ... -

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Basic information

Entry
Database: PDB / ID: 2j15
TitleCyclic MrIA: An exceptionally stable and potent cyclic conotoxin with a novel topological fold that targets the norepinephrine transporter.
ComponentsMAI126P
KeywordsTOXIN
Function / homologyT-superfamily conotoxin / chi-Conotoxin or t superfamily / toxin activity / extracellular region / Chi-conotoxin MrIA / Chi-conotoxin MrIA
Function and homology information
Biological speciesCONUS MARMOREUS (invertebrata)
MethodSOLUTION NMR / DISTANCE GEOMETRY, SIMULATED ANNEALING, RESTRAINED MOLECULAR DYNAMICS, WATERGATE
AuthorsLovelace, E.S. / Armishaw, C.J. / Colgrave, M.L. / Walstrom, M.E. / Alewood, P.F. / Daly, N.L. / Craik, D.J.
CitationJournal: J. Med. Chem. / Year: 2006
Title: Cyclic MrIA: a stable and potent cyclic conotoxin with a novel topological fold that targets the norepinephrine transporter.
Authors: Lovelace, E.S. / Armishaw, C.J. / Colgrave, M.L. / Wahlstrom, M.E. / Alewood, P.F. / Daly, N.L. / Craik, D.J.
History
DepositionAug 9, 2006Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 1, 2006Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 2.0Feb 7, 2018Group: Atomic model / Category: atom_site / Item: _atom_site.auth_atom_id / _atom_site.label_atom_id
Revision 2.1May 9, 2018Group: Data collection / Database references / Category: citation / pdbx_nmr_spectrometer
Item: _citation.journal_abbrev / _citation.page_last ..._citation.journal_abbrev / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _pdbx_nmr_spectrometer.model
Revision 2.2Apr 9, 2025Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_entry_details / pdbx_modification_feature / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_mr / _struct_conn.pdbx_leaving_atom_flag

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: MAI126P


Theoretical massNumber of molelcules
Total (without water)1,5431
Polymers1,5431
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)21 / 50LOWEST ENERGY
Representative

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Components

#1: Protein/peptide MAI126P / CYCLIC MRIA


Mass: 1542.826 Da / Num. of mol.: 1 / Fragment: RESIDUES 49-61 / Source method: obtained synthetically
Details: MRIA WITH A CYCLISED BACKBONE INCORPORATING A TWO RESIDUE LINKER
Source: (synth.) CONUS MARMOREUS (invertebrata) / References: UniProt: Q3YEG8, UniProt: P58808*PLUS
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111TOCSY
121NOESY
131COSY
141ECOSY
NMR detailsText: NONE

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Sample preparation

DetailsContents: 10% WATER/90% D2O
Sample conditionspH: 3.5 / Temperature: 280.0 K

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NMR measurement

NMR spectrometerType: Bruker ARX / Manufacturer: Bruker / Model: ARX / Field strength: 600 MHz

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Processing

NMR software
NameVersionDeveloperClassification
CNSBRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,SIMONSON,WARRENrefinement
CNS1.1structure solution
RefinementMethod: DISTANCE GEOMETRY, SIMULATED ANNEALING, RESTRAINED MOLECULAR DYNAMICS, WATERGATE
Software ordinal: 1
NMR ensembleConformer selection criteria: LOWEST ENERGY / Conformers calculated total number: 50 / Conformers submitted total number: 21

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