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- PDB-2mia: Solution structure of allatide C4, conformation 2 -

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Basic information

Entry
Database: PDB / ID: 2mia
TitleSolution structure of allatide C4, conformation 2
Componentsalpha amylase inhibitor
KeywordsHYDROLASE INHIBITOR
Function / homologyAlpha amylase inhibitor allatide C4
Function and homology information
Biological speciesAllamanda cathartica (golden trumpet)
MethodSOLUTION NMR / torsion angle dynamics
Model detailsclosest to the average, model1
AuthorsBai, Y. / Pervushin, K.
CitationJournal: To be Published
Title: Allotides: Proline-rich Cystine Knot alpha-Amylase Inhibitors from the Allamanda cathartica
Authors: Nguyen, P. / Luu, T. / Bai, Y. / Nguyen, G. / Pervushin, K. / Tam, J.
History
DepositionDec 12, 2013Deposition site: BMRB / Processing site: PDBJ
Revision 1.0Jan 14, 2015Provider: repository / Type: Initial release
Revision 1.1Mar 25, 2015Group: Database references / Source and taxonomy / Structure summary
Revision 1.2Nov 20, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_nmr_spectrometer
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_entry_details.has_protein_modification / _pdbx_nmr_spectrometer.model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: alpha amylase inhibitor


Theoretical massNumber of molelcules
Total (without water)3,3001
Polymers3,3001
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 / 20back calculated data agree with experimental NOESY spectrum
RepresentativeModel #1closest to the average

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Components

#1: Protein/peptide alpha amylase inhibitor


Mass: 3299.949 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Allamanda cathartica (golden trumpet) / References: UniProt: U5JE23*PLUS
Has protein modificationY
Sequence detailsA SEQUENCE REFERENCE FOR THIS PROTEIN DOES NOT CURRENTLY EXIST.

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D 1H-1H TOCSY
1212D 1H-1H NOESY

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Sample preparation

DetailsContents: 0.5-1 mM entity-1, 90% H2O/10% D2O / Solvent system: 90% H2O/10% D2O
SampleUnits: mM / Component: entity-1 / Conc. range: 0.5-1
Sample conditionspH: 6 / Pressure: ambient / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker Avance / Manufacturer: Bruker / Model: AVANCE / Field strength: 700 MHz

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Processing

NMR software
NameDeveloperClassification
CYANAGuntert, Mumenthaler and Wuthrichstructure solution
CYANAGuntert, Mumenthaler and Wuthrichrefinement
RefinementMethod: torsion angle dynamics / Software ordinal: 1
NMR representativeSelection criteria: closest to the average
NMR ensembleConformer selection criteria: back calculated data agree with experimental NOESY spectrum
Conformers calculated total number: 20 / Conformers submitted total number: 20 / Representative conformer: 3

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