› 6qbu

X-ray diffraction
1.38Å resolution

Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC188

Released:
DOI: 10.2210/pdb6qbu/pdb
PDB entry 6qbu coloured by chain, front view.
PDB entry 6qbu coloured by chain, side view.
PDB entry 6qbu coloured by chain, top view.
Source organism: Sus scrofa
Primary publication:
3-Oxo-β-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling.
Carvalho LAR, Almeida VT, Brito JA, Lum KM, Oliveira TF, Guedes RC, Gonçalves LM, Lucas SD, Cravatt BF, Archer M, Moreira R
ACS Chem Biol 15 878-883 (2020)
PMID: 32176480

Function and Biology Details

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

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
UniProt:
  • Canonical: P00772 (Residues: 27-266; Coverage: 96%)
Gene names: CELA1, ELA1
Sequence domains: Trypsin

Ligands and Environments

4 bound ligands:
Ligand HVZ 1 x HVZ
Ligand PO4 2 x PO4
Ligand MPD 1 x MPD
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P212121
Unit cell:
a: 50.548Å b: 57.551Å c: 74.594Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.135 0.133 0.163

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