Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex with 1-(2-amino-4-phenylimidazol-1-yl)-3-(2-fluorophenyl) urea at 2.7A resolution

Structure

x-ray diffraction · 4 distinct chains · 49% helix, 18% strand (DSSP).

Ligands and binding sites

• 34X · 1-(2-amino-4-phenylimidazol-1-yl)-3-(2-fluorophenyl)urea · ligand · 2 copies · chains A, B, C, D
• SO4 · Sulfate ion · ion · chains B, C

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

Pockets

11 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–D · 1515 Ų buried · 24 hydrogen bonds · protein-protein
• B–C · 1460 Ų buried · 19 hydrogen bonds · protein-protein
• C–D · 1002 Ų buried · 7 hydrogen bonds · protein-protein
• A–B · 885 Ų buried · 11 hydrogen bonds · protein-protein
• B–D · 233 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 4BO8 · Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas… · the same entry in another collection · chain D against D, TM-score 1.00
• O54438 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] reductase fabg… · a predicted model of the same protein · chain B against A, TM-score 0.94

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 O54438
• Elsewhere: RCSB PDB 4BO8 · PDBe 4BO8 · UniProt O54438