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- PDB-2v1v: 3D STRUCTURE OF THE M8L MUTANT OF SQUASH TRYPSIN INHIBITOR CMTI-I -

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Basic information

Entry
Database: PDB / ID: 2v1v
Title3D STRUCTURE OF THE M8L MUTANT OF SQUASH TRYPSIN INHIBITOR CMTI-I
ComponentsTRYPSIN INHIBITOR 1
KeywordsHYDROLASE INHIBITOR / SERINE PROTEASE INHIBITOR / HYDROLASE INHIBITOR HYDROLASE / TRYPSIN INHIBITOR / PROTEASE INHIBITOR
Function / homologyProteinase inhibitor I7, squash / Squash family serine protease inhibitor / Squash family of serine protease inhibitors signature. / Plant trypsin inhibitors / Proteinase/amylase inhibitor domain superfamily / serine-type endopeptidase inhibitor activity / extracellular region / Trypsin inhibitor 1
Function and homology information
Biological speciesCUCURBITA MAXIMA (winter squash)
MethodSOLUTION NMR
AuthorsSledz, P. / Bolewska, K. / Bierzynski, A. / Zhukov, I.
Citation
Journal: Protein Sci. / Year: 2000
Title: Conservative mutation Met8 --> Leu affects the folding process and structural stability of squash trypsin inhibitor CMTI-I.
Authors: Zhukov, I. / Jaroszewski, L. / Bierzynski, A.
#1: Journal: To be Published
Title: The Analysis of Molecular Dynamics for M8L Cmti-I Protein
Authors: Sledz, P. / Zhukov, I. / Ejchart, A.
History
DepositionMay 30, 2007Deposition site: PDBE / Processing site: PDBE
SupersessionJun 19, 2007ID: 1BXJ
Revision 1.0Jun 19, 2007Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Oct 24, 2018Group: Data collection / Category: pdbx_nmr_spectrometer / Item: _pdbx_nmr_spectrometer.model
Revision 1.4Oct 9, 2019Group: Data collection / Database references / Other
Category: citation / pdbx_database_status / pdbx_nmr_software
Item: _citation.page_last / _citation.pdbx_database_id_DOI ..._citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _pdbx_database_status.status_code_mr / _pdbx_nmr_software.name
Remark 650 HELIX DETERMINATION METHOD: AUTHOR PROVIDED.
Remark 700 SHEET DETERMINATION METHOD: AUTHOR PROVIDED.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: TRYPSIN INHIBITOR 1


Theoretical massNumber of molelcules
Total (without water)3,2621
Polymers3,2621
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 / 20LOWEST ENERGY
RepresentativeModel #4

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Components

#1: Protein/peptide TRYPSIN INHIBITOR 1 / TRYPSIN INHIBITOR I / CMTI-I / ITD-I


Mass: 3261.881 Da / Num. of mol.: 1 / Mutation: YES / Source method: obtained synthetically / Source: (synth.) CUCURBITA MAXIMA (winter squash) / References: UniProt: P01074
Compound detailsENGINEERED RESIDUE IN CHAIN A, MET 8 TO LEU
Sequence detailsM8L

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111TOCSY
121NOESY
1311H-13C HSQC
NMR detailsText: NONE

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Sample preparation

DetailsContents: 90% H2O/10% D2O
Sample conditionsIonic strength: 300 mM / pH: 5.6 / Temperature: 298.0 K

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NMR measurement

NMR spectrometerType: Varian UNITYPLUS / Manufacturer: Varian / Model: UNITYPLUS / Field strength: 500 MHz

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Processing

NMR software
NameDeveloperClassification
CNSBRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,SIMONSON,WARRENrefinement
Sparkystructure solution
NMR ensembleConformer selection criteria: LOWEST ENERGY / Conformers calculated total number: 20 / Conformers submitted total number: 20

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