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- PDB-2eti: USE OF RESTRAINED MOLECULAR DYNAMICS IN WATER TO DETERMINE THREE-... -

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Basic information

Entry
Database: PDB / ID: 2eti
TitleUSE OF RESTRAINED MOLECULAR DYNAMICS IN WATER TO DETERMINE THREE-DIMENSIONAL PROTEIN STRUCTURE: PREDICTION OF THE THREE-DIMENSIONAL STRUCTURE OF ECBALLIUM ELATERIUM TRYPSIN INHIBITOR II
ComponentsTRYPSIN INHIBITOR II
KeywordsPROTEIN INHIBITOR
Function / homologyPlant trypsin inhibitors / Proteinase inhibitor I7, squash / Squash family serine protease inhibitor / Squash family of serine protease inhibitors signature. / Proteinase/amylase inhibitor domain superfamily / serine-type endopeptidase inhibitor activity / extracellular region / Trypsin inhibitor 2
Function and homology information
Biological speciesEcballium elaterium (jumping cucumber)
MethodSOLUTION NMR
AuthorsHeitz, A. / Chiche, L. / Le-Nguyen, D. / Castro, B.
Citation
Journal: Proteins / Year: 1989
Title: Use of restrained molecular dynamics in water to determine three-dimensional protein structure: prediction of the three-dimensional structure of Ecballium elaterium trypsin inhibitor II.
Authors: Chiche, L. / Gaboriaud, C. / Heitz, A. / Mornon, J.P. / Castro, B. / Kollman, P.A.
#1: Journal: Biochemistry / Year: 1989
Title: 1H 2D NMR and Distance Geometry Study of the Folding of Ecballium Elaterium Trypsin Inhibitor, a Member of the Squash Inhibitors Family
Authors: Heitz, A. / Chiche, L. / Le-Nguyen, D. / Castro, B.
History
DepositionJul 15, 1991Processing site: BNL
Revision 1.0Oct 15, 1991Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: TRYPSIN INHIBITOR II


Theoretical massNumber of molelcules
Total (without water)2,9071
Polymers2,9071
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)1 / -
Representative

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Components

#1: Protein/peptide TRYPSIN INHIBITOR II /


Mass: 2907.464 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Ecballium elaterium (jumping cucumber) / References: UniProt: P12071

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR

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Sample preparation

Crystal grow
*PLUS
Method: other / Details: NMR

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Processing

SoftwareName: SQUASH / Classification: phasing
NMR software
NameDeveloperClassification
DISGEOHAVEL,WUTHRICHrefinement
AmberPEARLMAN,CASE,CALDWELL,SIEBEL,SINGH,WEINER,KOLLMANrefinement
NMR ensembleConformers submitted total number: 1

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