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- PDB-1uua: Solution structure of a truncated bovine pancreatic trypsin inhib... -

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Basic information

Entry
Database: PDB / ID: 1uua
TitleSolution structure of a truncated bovine pancreatic trypsin inhibitor, 3-58 BPTI.
ComponentsBOVINE PANCREATIC TRYPSIN INHIBITORAprotinin
KeywordsINHIBITOR / SERINE PROTEASE INHIBITOR / PHARMACEUTICAL / 3D-STRUCT
Function / homology
Function and homology information


trypsinogen activation / negative regulation of serine-type endopeptidase activity / sulfate binding / potassium channel inhibitor activity / negative regulation of platelet aggregation / zymogen binding / molecular function inhibitor activity / negative regulation of thrombin-activated receptor signaling pathway / serine protease inhibitor complex / serine-type endopeptidase inhibitor activity ...trypsinogen activation / negative regulation of serine-type endopeptidase activity / sulfate binding / potassium channel inhibitor activity / negative regulation of platelet aggregation / zymogen binding / molecular function inhibitor activity / negative regulation of thrombin-activated receptor signaling pathway / serine protease inhibitor complex / serine-type endopeptidase inhibitor activity / protease binding / calcium ion binding / extracellular space
Similarity search - Function
Pancreatic trypsin inhibitor Kunitz domain / Factor Xa Inhibitor / Proteinase inhibitor I2, Kunitz, conserved site / Pancreatic trypsin inhibitor (Kunitz) family signature. / BPTI/Kunitz family of serine protease inhibitors. / Pancreatic trypsin inhibitor Kunitz domain / Kunitz/Bovine pancreatic trypsin inhibitor domain / Pancreatic trypsin inhibitor (Kunitz) family profile. / Pancreatic trypsin inhibitor Kunitz domain superfamily / Few Secondary Structures / Irregular
Similarity search - Domain/homology
Pancreatic trypsin inhibitor
Similarity search - Component
Biological speciesBOS TAURUS (cattle)
MethodSOLUTION NMR / distance geometry
AuthorsZhang, W. / Nielsen, C.B. / Hansen, P.E.
CitationJournal: To be Published
Title: NMR Solution Structures of Modifies and Truncated Bovine Pancreatic Trypsin Inhibitor Proteins (3-58 Bpti'S)
Authors: Zhang, W. / Nielsen, C.B. / Hansen, P.E.
History
DepositionDec 17, 2003Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 29, 2004Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Jan 17, 2018Group: Structure summary / Category: struct / Item: _struct.title

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: BOVINE PANCREATIC TRYPSIN INHIBITOR


Theoretical massNumber of molelcules
Total (without water)6,2731
Polymers6,2731
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)20 / 150LEAST RESTRAINT VIOLATION & LOWEST ENERGY
RepresentativeModel #1

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Components

#1: Protein BOVINE PANCREATIC TRYPSIN INHIBITOR / Aprotinin / BASIC PROTEASE INHIBITOR / BPI / BPTI / APROTININ


Mass: 6273.259 Da / Num. of mol.: 1 / Fragment: PANCREATIC TRYPSIN INHIBITOR, RESIDUES 38-93
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) BOS TAURUS (cattle) / Description: SYNTHETIC GENE / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast) / References: UniProt: P00974
Compound detailsFUNCTION: INHIBITS TRYPSIN, KALLIKREIN, CHYMOTRYPSIN, AND PLASMIN.

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111COSY
121NOESY
131TOCSY
NMR detailsText: THE STRUCTURE WAS DETERMINED USING 2D PROTON NMR SPECTROSCOPY ON UNLABELED 3-58 BPTI

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Sample preparation

Sample conditionsIonic strength: 0 / pH: 4.6 / Pressure: 1 atm / Temperature: 303 K

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Varian INOVAVarianINOVA6001
Varian INOVAVarianINOVA7502

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Processing

NMR software
NameVersionDeveloperClassification
CNS1BRUNGERrefinement
MNMRstructure solution
PRONTOstructure solution
RefinementMethod: distance geometry / Software ordinal: 1
NMR ensembleConformer selection criteria: LEAST RESTRAINT VIOLATION & LOWEST ENERGY
Conformers calculated total number: 150 / Conformers submitted total number: 20

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