Nonpeptidic inhibitors of human leukocyte elastase. 5. design, synthesis, and X-ray crystallography of a series of orally active 5- amino-pyrimidin-6-one-containing trifluoromethylketones

Structure

x-ray diffraction · 1 distinct chain · 10% helix, 38% strand (DSSP).

Ligands and binding sites

• TFI · 2-[5-methanesulfonylamino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide · ligand · chains A
• NA · Sodium ion · metal · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A

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.

Modifications

Observed in the structure: 4 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

• 1EAT · Nonpeptidic inhibitors of human leukocyte elastase. 5. design, synthesis, and X-ray… · the same entry in another collection · chain A against A, TM-score 1.00
• P00772 · AlphaFold monomer V2.0 prediction for chymotrypsin-like elastase family member 1 (P00772) · a predicted model of the same protein · chain A against A, TM-score 1.00

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 P00772
• Elsewhere: RCSB PDB 1EAT · PDBe 1EAT · UniProt P00772