› 1eas

X-ray diffraction
1.8Å resolution

NONPEPTIDIC INHIBITORS OF HUMAN LEUKOCYTE ELASTASE. 3. DESIGN, SYNTHESIS, X-RAY CRYSTALLOGRAPHIC ANALYSIS, AND STRUCTURE-ACTIVITY RELATIONSHIPS FOR A SERIES OF ORALLY ACTIVE 3-AMINO-6-PHENYLPYRIDIN-2-ONE TRIFLUOROMETHYL KETONES

Released:
DOI: 10.2210/pdb1eas/pdb
PDB entry 1eas coloured by chain, front view.
PDB entry 1eas coloured by chain, side view.
PDB entry 1eas coloured by chain, top view.
Source organism: Sus scrofa
Primary publication:
Nonpeptidic inhibitors of human leukocyte elastase. 3. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of orally active 3-amino-6-phenylpyridin-2-one trifluoromethyl ketones.
Bernstein PR, Andisik D, Bradley PK, Bryant CB, Ceccarelli C, Damewood JR, Earley R, Edwards PD, Feeney S, Gomes BC
J Med Chem 37 3313-26 (1994)
PMID: 7932559

Function and Biology Details

Reaction catalysed: 
Hydrolysis of proteins, including elastin. Preferential cleavage: Ala-|-.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133451 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Chymotrypsin-like elastase family member 1 Chain: A
Molecule details ›
Chain: A
Length: 240 amino acids
Theoretical weight: 25.93 KDa
Source organism: Sus scrofa
Expression system: Not provided
UniProt:
  • Canonical: P00772 (Residues: 27-266; Coverage: 96%)
Gene names: CELA1, ELA1
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

3 bound ligands:
Ligand NA 1 x NA
Ligand SO4 3 x SO4
Ligand TFK 1 x TFK
No modified residues

Experiments and Validation Details

Entry percentile scores
Spacegroup: P212121
Unit cell:
a: 51.95Å b: 57.73Å c: 75.56Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.183 0.183 not available
Expression system: Not provided

Quick links

Citations

1 review citation

Update on computer-aided drug design.
Jackson RC. (1995)
12 other articles

1 mention without citation

Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPase.
Lape et al. (2010)