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- PDB-1ieo: SOLUTION STRUCTURE OF MRIB-NH2 -

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Basic information

Entry
Database: PDB / ID: 1ieo
TitleSOLUTION STRUCTURE OF MRIB-NH2
ComponentsPROTEIN MRIB-NH2
KeywordsTOXIN / conotoxin / neuronal noradrenaline transporter
Function / homologytoxin activity / extracellular region / Chi-conotoxin MrIB
Function and homology information
MethodSOLUTION NMR / torsion angle dynamics
AuthorsSharpe, I.A. / Gehrmann, J. / Loughnan, M.L. / Thomas, L. / Adams, D.A. / Atkins, A. / Palant, E. / Craik, D.J. / Adams, D.J. / Alewood, P.F. / Lewis, R.J.
CitationJournal: Nat.Neurosci. / Year: 2001
Title: Two new classes of conopeptides inhibit the alpha1-adrenoceptor and noradrenaline transporter.
Authors: Sharpe, I.A. / Gehrmann, J. / Loughnan, M.L. / Thomas, L. / Adams, D.A. / Atkins, A. / Palant, E. / Craik, D.J. / Adams, D.J. / Alewood, P.F. / Lewis, R.J.
History
DepositionApr 10, 2001Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 3, 2002Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 23, 2022Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_nmr_spectrometer / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name / _pdbx_nmr_spectrometer.model / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: PROTEIN MRIB-NH2


Theoretical massNumber of molelcules
Total (without water)1,3981
Polymers1,3981
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)20 / 50The submitted conformer models are the 20 structures with the lowest energy.
RepresentativeModel #8closest to the average

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Components

#1: Protein/peptide PROTEIN MRIB-NH2


Mass: 1397.732 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: This peptide was chemically syntesized. This sequence occurs in Conus marmoreus (mollusc-hunting cone snail). However, the C-terminus has been amidated whereas it exists as a free-acid in the native form.
References: UniProt: P58810

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
121DQF-COSY
131E-COSY
NMR detailsText: The sample was a purified single peptide component but on dissolution displayed evidence of multiple conformations (manifest by peaks "brothering" in the N-terminal region). The structures ...Text: The sample was a purified single peptide component but on dissolution displayed evidence of multiple conformations (manifest by peaks "brothering" in the N-terminal region). The structures shown are for the major solution conformer.

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Sample preparation

DetailsContents: 2 mM MrIB-NH2 / Solvent system: 90% H2O/10% D2O
Sample conditionspH: 3.5 / Pressure: ambient / Temperature: 285 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelengthRelative weight: 1
NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker ARXBrukerARX5001
Bruker AVANCEBrukerAVANCE7502

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Processing

NMR software
NameVersionDeveloperClassification
XwinNMR2.6Brukercollection
Felix230Biosym Technologiesdata analysis
X-PLOR3.851Brungerstructure solution
X-PLOR3.851Brungerrefinement
RefinementMethod: torsion angle dynamics / Software ordinal: 1
Details: The structures are calculated from a total of 82 distance restraints derived from 14 intra-residue, 42 sequential, 3 medium and 23 long range NOEs, and 4 dihedral restraints.
NMR representativeSelection criteria: closest to the average
NMR ensembleConformer selection criteria: The submitted conformer models are the 20 structures with the lowest energy.
Conformers calculated total number: 50 / Conformers submitted total number: 20

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