1HV7

PORCINE PANCREATIC ELASTASE COMPLEXED WITH GW311616A

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.70 Å
  • R-Value Free: 0.201 
  • R-Value Work: 0.150 
  • R-Value Observed: 0.152 

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Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history. 


Literature

The discovery of a potent, intracellular, orally bioavailable, long duration inhibitor of human neutrophil elastase--GW311616A a development candidate

Macdonald, S.J., Dowle, M.D., Harrison, L.A., Shah, P., Johnson, M.R., Inglis, G.G., Clarke, G.D., Smith, R.A., Humphreys, D., Molloy, C.R., Amour, A., Dixon, M., Murkitt, G., Godward, R.E., Padfield, T., Skarzynski, T., Singh, O.M., Kumar, K.A., Fleetwood, G., Hodgson, S.T., Hardy, G.W., Finch, H.

(2001) Bioorg Med Chem Lett 11: 895-898

  • DOI: https://doi.org/10.1016/s0960-894x(01)00078-6
  • Primary Citation of Related Structures:  
    1HV7

  • PubMed Abstract: 

    The discovery of a potent intracellular inhibitor of human neutrophil elastase which is orally active and has a long duration of action is described. The pharmacodynamic and pharmacokinetic properties of a trans-lactam development candidate, GW311616A, are described.

    • Organizational Affiliation: 

    Medicinal Chemistry 2, GlaxoWellcome Medicines Research Centre, Stevenage, UK. [email protected]


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
ELASTASE 1240Sus scrofaMutation(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 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
616
Query on 616
Download Ideal Coordinates CCD File 
C [auth A]N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
C19 H33 N3 O4 S
BSBJWRKWANAVRQ-POTLKAILSA-N
SO4
Query on SO4
Download Ideal Coordinates CCD File 
B [auth A]SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.70 Å
  • R-Value Free: 0.201 
  • R-Value Work: 0.150 
  • R-Value Observed: 0.152 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 49.568α = 90
b = 58.327β = 90
c = 74.054γ = 90
Software Package:
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
Quantamodel building
REFMACrefinement

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2001-01-17
    Type: Initial release
  • Version 1.1: 2008-04-27
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2024-11-13
    Changes: Data collection, Database references, Derived calculations, Structure summary