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- PDB-1shp: THE NMR SOLUTION STRUCTURE OF A KUNITZ-TYPE PROTEINASE INHIBITOR ... -

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Basic information

Entry
Database: PDB / ID: 1shp
TitleTHE NMR SOLUTION STRUCTURE OF A KUNITZ-TYPE PROTEINASE INHIBITOR FROM THE SEA ANEMONE STICHODACTYLA HELIANTHUS
ComponentsTRYPSIN INHIBITOR
KeywordsPROTEINASE INHIBITOR(TRYPSIN)
Function / homology
Function and homology information


nematocyst / aspartic-type endopeptidase inhibitor activity / serine-type endopeptidase inhibitor activity / extracellular region
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
PI-stichotoxin-She2a
Similarity search - Component
Biological speciesStichodactyla helianthus (sea anemone)
MethodSOLUTION NMR
AuthorsAntuch, W. / Berndt, K. / Chavez, M. / Delfin, J. / Wuthrich, K.
Citation
Journal: Eur.J.Biochem. / Year: 1993
Title: The NMR solution structure of a Kunitz-type proteinase inhibitor from the sea anemone Stichodactyla helianthus.
Authors: Antuch, W. / Berndt, K.D. / Chavez, M.A. / Delfin, J. / Wuthrich, K.
#1: Journal: To be Published
Title: Amino Acid Sequence and Three-Dimensional Model of a Serine Proteinase Inhibitor from Stichodactyla Helianthus
Authors: Antuch, W. / Dominguez, R. / Rodriguez, R. / Delfin, J. / Morera, V. / Diaz, J. / Chavez, M. / Dideberg, O. / Padron, G.
History
DepositionNov 17, 1992Processing site: BNL
Revision 1.0Jan 31, 1994Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 2, 2022Group: Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: TRYPSIN INHIBITOR


Theoretical massNumber of molelcules
Total (without water)6,1251
Polymers6,1251
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Atom site foot note1: LYS 27 - CYS 28 MODEL 1 OMEGA =148.03 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
2: PRO 6 - LYS 7 MODEL 3 OMEGA =149.60 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
3: ARG 54 - ALA 55 MODEL 3 OMEGA =148.01 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
4: ASN 41 - ASN 42 MODEL 4 OMEGA =211.40 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
5: ARG 54 - ALA 55 MODEL 5 OMEGA =139.40 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
6: ARG 54 - ALA 55 MODEL 13 OMEGA =148.76 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
7: ASN 41 - ASN 42 MODEL 16 OMEGA =213.09 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
8: SER 1 - ILE 2 MODEL 18 OMEGA =212.95 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
9: ARG 54 - ALA 55 MODEL 20 OMEGA =117.86 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / -
Representative

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Components

#1: Protein TRYPSIN INHIBITOR /


Mass: 6124.990 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Stichodactyla helianthus (sea anemone) / References: UniProt: P31713

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR

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Processing

NMR software
NameDeveloperClassification
DIANAGUNTERT,BRAUN,WUTHRICHrefinement
OPALLUGINBUHL,GUNTERT,BILLETER,WUTHRICHrefinement
NMR ensembleConformers submitted total number: 20

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