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- PDB-2igu: Deamidated analogue of ImI Conotoxin -

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Basic information

Entry
Database: PDB / ID: 2igu
TitleDeamidated analogue of ImI Conotoxin
ComponentsAlpha-conotoxin ImI
KeywordsTOXIN / Conotoxin / disulfide linkage / ribbon conformation
Function / homologyConotoxin, alpha-type, conserved site / Alpha-conotoxin family signature. / host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region / Alpha-conotoxin ImI
Function and homology information
MethodSOLUTION NMR / Energy Minization, Molecular Dynamics, Simulated Annealing
Model type detailsminimized average
AuthorsKini, R.M. / Kang, T.S.
Citation
Journal: Biochemistry / Year: 2007
Title: Protein folding determinants: structural features determining alternative disulfide pairing in alpha- and chi/lambda-conotoxins
Authors: Kang, T.S. / Talley, T.T. / Jois, S.D. / Taylor, P. / Kini, R.M.
#1: Journal: Angew.Chem.Int.Ed.Engl. / Year: 2005
Title: Effect of C-terminal amidation on folding and disulfide-pairing of alpha-conotoxin ImI
Authors: Kang, T.S. / Vivekanandan, S. / Jois, S.D. / Kini, R.M.
History
DepositionSep 25, 2006Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Aug 14, 2007Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Mar 9, 2022Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name
Revision 1.3Oct 16, 2024Group: Data collection / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Alpha-conotoxin ImI


Theoretical massNumber of molelcules
Total (without water)1,3591
Polymers1,3591
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)14 / 200structures with the lowest energy
RepresentativeModel #1minimized average structure

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Components

#1: Protein/peptide Alpha-conotoxin ImI


Mass: 1358.594 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: Chemically synthesized using Fmoc solid phase peptide synthesis.
References: UniProt: P50983*PLUS
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D TOCSY
1212D ROESY

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Sample preparation

DetailsContents: 2mM peptide sample, pH 3.0; 10% D2O, 90% H2O / Solvent system: 10% D2O, 90% H2O
Sample conditionsIonic strength: 2mM / pH: 3 / Pressure: ambient / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 500 MHz

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Processing

NMR software
NameVersionClassification
XwinNMRcollection
Mestre-C4.9.9.6data analysis
Discoverstructure solution
Discoverrefinement
RefinementMethod: Energy Minization, Molecular Dynamics, Simulated Annealing
Software ordinal: 1
NMR representativeSelection criteria: minimized average structure
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 200 / Conformers submitted total number: 14

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