Crystal structure of pseudomonas aeruginosa lpxc complexed with inhibitor

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 32% strand (DSSP).

Ligands and binding sites

• 8Q8 · (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2, 3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 4 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 435 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 5N8C · Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
• P47205 · AlphaFold monomer V2.0 prediction for udp-3-O-acyl-N- acetylglucosamine deacetylase… · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P47205
• Elsewhere: RCSB PDB 5N8C · PDBe 5N8C · UniProt P47205