3T62

Crystal structure of recombinant Kunitz Type serine protease Inhibitor-1 from the Caribbean Sea anemone Stichodactyla helianthus in complex with bovine chymotrypsin

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.233 
  • R-Value Work: 0.190 
  • R-Value Observed: 0.191 

wwPDB Validation   3D Report Full Report


This is version 1.1 of the entry. See complete history. 


Literature

Structural insights into chymotrypsin inhibition by the Kunitz-type inhibitor-1 from the marine invertebrate Stichodactyla helianthus

Garcia-Fernandez, R., Dominguez, R., Oberthuer, D., Pons, T., Gonzalez-Gonzalez, Y., Chavez, M.A., Betzel, C., Redecke, L.

To be published.

Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Chymotrypsinogen AA,
C [auth B],
E [auth C]		245Bos taurusMutation(s): 0 
EC: 3.4.21.1
UniProt
Find proteins for P00766 (Bos taurus)
Explore P00766 
Go to UniProtKB:  P00766
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP00766
Sequence Annotations
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  • Reference Sequence
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Kunitz-type proteinase inhibitor SHPI-1B [auth D],
D [auth E],
F		54Stichodactyla helianthusMutation(s): 0 
UniProt
Find proteins for P31713 (Stichodactyla helianthus)
Explore P31713 
Go to UniProtKB:  P31713
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP31713
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.233 
  • R-Value Work: 0.190 
  • R-Value Observed: 0.191 
  • Space Group: H 3
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 199.706α = 90
b = 199.706β = 90
c = 54.572γ = 120
Software Package:
Software NamePurpose
PHENIXrefinement
PDB_EXTRACTdata extraction
DNAdata collection
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing

Structure Validation

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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-08-01
    Type: Initial release
  • Version 1.1: 2023-09-13
    Changes: Data collection, Database references, Derived calculations, Refinement description