› 6sma

X-ray diffraction
2.59Å resolution

Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249

Released:
DOI: 10.2210/pdb6sma/pdb
PDB entry 6sma coloured by chain, front view.
PDB entry 6sma coloured by chain, side view.
PDB entry 6sma coloured by chain, top view.
Source organism: Homo sapiens
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 Val-|- > Ala-|-.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140063 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Neutrophil elastase Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 218 amino acids
Theoretical weight: 23.32 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P08246 (Residues: 30-247; Coverage: 91%)
Gene names: ELA2, ELANE
Sequence domains: Trypsin

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, FUC
Carbohydrate polymer
3 bound ligands:
Ligand BR 5 x BR
Ligand LKK 1 x LKK
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I24
Spacegroup: C2
Unit cell:
a: 116.669Å b: 105.913Å c: 79.474Å
α: 90° β: 121.072° γ: 90°
R-values:
R R work R free
0.217 0.215 0.258
Expression system: Homo sapiens

Quick links

Citations

1 mention without citation

Exploring the mechanism of action of Hedyotis diffusa Willd on acne using network analysis.
Seo et al. (2023)