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- PDB-1e68: Solution structure of bacteriocin AS-48 -

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Basic information

Entry
Database: PDB / ID: 1.0E+68
TitleSolution structure of bacteriocin AS-48
ComponentsAS-48 PROTEIN
KeywordsANTIBIOTIC / BACTERIOCINS / CATIONIC ANTIBACTERIAL PEPTIDES / FIVE-HELIX GLOBULE / CYCLIC POLYPEPTIDE
Function / homology
Function and homology information


killing of cells of another organism / defense response to bacterium / extracellular region / membrane
Similarity search - Function
Bacteriocin AS-48 / Bacteriocin AS-48 / Circular bacteriocin / Bacteriocin class IId cyclical uberolysin-like / Bacteriocin As-48; Chain A / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
Biological speciesENTEROCOCCUS FAECALIS (bacteria)
MethodSOLUTION NMR / RESTRAINED MOLECULAR DYNAMICS
AuthorsGonzalez, C. / Langdon, G. / Bruix, M. / Galvez, A. / Valdivia, E. / Maqueda, M. / Rico, M.
Citation
Journal: Proc.Natl.Acad.Sci.USA / Year: 2000
Title: Bacteriocin as-48, a Microbial Cyclic Polypeptide Structurally and Functionally Related to Mammalian Nk-Lysin
Authors: Gonzalez, C. / Langdon, G. / Bruix, M. / Galvez, A. / Valdivia, E. / Maqueda, M. / Rico, M.
#1: Journal: J.Biomol.NMR / Year: 1998
Title: Sequence-Specific 1H Assignment and Secondary Structure of the Bacteriocin as-48 Cyclic Peptide
Authors: Langdon, G. / Bruix, M. / Galvez, A. / Valdivia, E. / Maqueda, M. / Rico, M.
History
DepositionAug 9, 2000Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 25, 2000Provider: repository / Type: Initial release
Revision 1.1Aug 3, 2011Group: Database references / Derived calculations ...Database references / Derived calculations / Other / Refinement description / Structure summary / Version format compliance
Revision 1.2May 15, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Remark 650 HELIX DETERMINATION METHOD: AUTHOR PROVIDED.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: AS-48 PROTEIN


Theoretical massNumber of molelcules
Total (without water)7,1781
Polymers7,1781
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 / 20NONE
Representative

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Components

#1: Protein AS-48 PROTEIN / BACTERIOCIN AS-4 / PEPTIDE ANTIBIOTIC AS-48


Mass: 7177.538 Da / Num. of mol.: 1 / Fragment: BACTERIOCIN AS-48, RESIDUES 36-105 / Source method: isolated from a natural source / Details: PEPTIDE LINK BETWEEN RESIDUES 1 AND 70 / Source: (natural) ENTEROCOCCUS FAECALIS (bacteria) / Plasmid: PMB2 / References: UniProt: Q47765
Compound detailsPEPTIDE LINK BETWEEN RESIDUES 1 AND 70

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121COSY
131TOCSY

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Sample preparation

Sample conditionspH: 3 / Pressure: 1 atm / Temperature: 298 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

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

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Processing

NMR software
NameVersionDeveloperClassification
DYANA-1.5, GROMOSGROMOSP. GUNTERT ET AL. (DYANA-1.5), VAN GUNSTEREN ET AL. (GROMOS)refinement
DYANAstructure solution
GROMOSstructure solution
RefinementMethod: RESTRAINED MOLECULAR DYNAMICS / Software ordinal: 1
Details: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.
NMR ensembleConformer selection criteria: NONE / Conformers calculated total number: 20 / Conformers submitted total number: 20

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