Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151)

Structure

x-ray diffraction · 1 distinct chain · 9% helix, 39% strand (DSSP).

Ligands and binding sites

• 151 · (2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
• FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 916 Ų buried · 22 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide, 4 glycan, 2 covalent (disulfide, N-glycosylation, covalent ligand).

Compared structures

• 1H1B · Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151) · the same entry in another collection · chain A against A, TM-score 1.00
• P08246 · AlphaFold monomer V2.0 prediction for neutrophil elastase (P08246) · a predicted model of the same protein · chain B against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P08246
• Elsewhere: RCSB PDB 1H1B · PDBe 1H1B · UniProt P08246