1INC | pdb_00001inc

CRYSTAL STRUCTURES OF THE COMPLEX OF PORCINE PANCREATIC ELASTASE WITH TWO VALINE-DERIVED BENZOXAZINONE INHIBITORS

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.94 Å
  • R-Value Work: 
    0.172 (Depositor) 

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This is version 1.4 of the entry. See complete history. 


Literature

Crystal structures of the complex of porcine pancreatic elastase with two valine-derived benzoxazinone inhibitors.

Radhakrishnan, R., Presta, L.G., Meyer Jr., E.F., Wildonger, R.

(1987) J Mol Biology 198: 417-424

  • DOI: https://doi.org/10.1016/0022-2836(87)90291-9
  • Primary Citation of Related Structures:  
    1INC

  • PubMed Abstract: 

    The crystal structures of porcine pancreatic elastase complexed to two similar benzoxazinone inhibitors are reported to 2.09 A and 1.76 A resolution, and refined to conventional R factors of 0.153 and 0.172.

    • Organizational Affiliation: 

    Department of Biochemistry and Biophysics, Texas A & M University, College Station 77843.


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
PORCINE PANCREATIC ELASTASE240Sus scrofa domesticusMutation(s): 0 
EC: 3.4.21.36
UniProt
Find proteins for P00772 (Sus scrofa)
Explore P00772 
Go to UniProtKB:  P00772
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP00772
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ICL
Query on ICL
Download Ideal Coordinates CCD File 
D [auth A][1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
C17 H23 Cl N2 O4
GBHYPZDGTWSQFR-AWEZNQCLSA-N
SO4
Query on SO4
Download Ideal Coordinates CCD File 
B [auth A]SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
CA
Query on CA
Download Ideal Coordinates CCD File 
C [auth A]CALCIUM ION
Ca
BHPQYMZQTOCNFJ-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.94 Å
  • R-Value Work:  0.172 (Depositor) 
Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 52.1α = 90
b = 58β = 90
c = 75.1γ = 90
Software Package:
Software NamePurpose
EREFrefinement

Structure Validation

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Entry History 

Deposition Data

  • Released Date: 1994-01-31 
    • Deposition Author(s): Meyer, E.

Revision History  (Full details and data files)

  • Version 1.0: 1994-01-31
    Type: Initial release
  • Version 1.1: 2008-03-24
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2024-06-05
    Changes: Data collection, Database references, Derived calculations, Other
  • Version 1.4: 2024-10-30
    Changes: Structure summary