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- PDB-7ovz: SOLUTION NMR STRUCTURE OF MAXIMIN 1 IN 50% TRIFLUOROETHANOL -

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Basic information

Entry
Database: PDB / ID: 7ovz
TitleSOLUTION NMR STRUCTURE OF MAXIMIN 1 IN 50% TRIFLUOROETHANOL
ComponentsMaximin-1
KeywordsANTIMICROBIAL PROTEIN / maximin 1 / antimicrobial peptide
Function / homologyBombinin / Bombinin / defense response to fungus / toxin activity / killing of cells of another organism / defense response to bacterium / extracellular region / Maximins 1/H1
Function and homology information
Biological speciesBombina maxima (large-webbed bell toad)
MethodSOLUTION NMR / simulated annealing
AuthorsTimmons, P.B. / Hewage, C.M.
Citation
Journal: J.Pept.Sci. / Year: 2022
Title: Biophysical study of the structure and dynamics of the antimicrobial peptide maximin 1.
Authors: Timmons, P.B. / Hewage, C.M.
#1: Journal: Peptides / Year: 2002
Title: Antimicrobial peptides from skin secretions of Chinese red belly toad Bombina maxima.
Authors: Lai, R. / Zheng, Y.T. / Shen, J.H. / Liu, G.J. / Liu, H. / Lee, W.H. / Tang, S.Z. / Zhang, Y.
History
DepositionJun 15, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 13, 2021Provider: repository / Type: Initial release
Revision 1.1Jan 19, 2022Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID
Revision 1.2Feb 2, 2022Group: Database references / Category: citation / citation_author
Item: _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3Jun 14, 2023Group: Other / Category: pdbx_database_status / Item: _pdbx_database_status.status_code_nmr_data
Revision 1.4Jun 19, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 / Item: _database_2.pdbx_DOI

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
M: Maximin-1


Theoretical massNumber of molelcules
Total (without water)2,6791
Polymers2,6791
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_5551
Buried area0 Å2
ΔGint0 kcal/mol
Surface area2460 Å2
MethodPISA
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 200target function
RepresentativeModel #1medoid

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Components

#1: Protein/peptide Maximin-1


Mass: 2679.161 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Bombina maxima (large-webbed bell toad) / References: UniProt: P83080

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDSample stateSpectrometer-IDType
111anisotropic12D 1H-1H NOESY
121anisotropic12D 1H-1H TOCSY
131anisotropic12D 1H-13C HSQC
141anisotropic12D 1H-15N HSQC

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Sample preparation

DetailsType: solution / Contents: 2.8 mM NA- maximin 1, trifluoroethanol/water / Label: sample / Solvent system: trifluoroethanol/water
SampleConc.: 2.8 mM / Component: maximin 1 / Isotopic labeling: NA-
Sample conditionsIonic strength: 0 Not defined / Label: conditions / pH: 7 Not defined / Pressure: 1 atm / Temperature: 298 K

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NMR measurement

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

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Processing

NMR software
NameDeveloperClassification
NMRFAM-SPARKYNational Magnetic Resonance Facility at Madisonchemical shift assignment
CYANAPeter Guntertstructure calculation
NAMDNIH CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGNrefinement
RefinementMethod: simulated annealing / Software ordinal: 2
NMR representativeSelection criteria: medoid
NMR ensembleConformer selection criteria: target function / Conformers calculated total number: 200 / Conformers submitted total number: 20

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