Crystal structure of staphylococcus aureus enoyl-acp reductase in complex with NADP and afn-1252

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).

Ligands and binding sites

• 0WD · [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate · ligand · chains A
• 0WE · N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl) propanamide · ligand · 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.

Compared structures

• 4FS3 · Crystal structure of Staphylococcus aureus enoyl-ACP reductase in complex with NADP and… · the same entry in another collection · chain A against A, TM-score 1.00
• Q6GI75 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADPH] fabi… · 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 Q6GI75
• Elsewhere: RCSB PDB 4FS3 · PDBe 4FS3 · UniProt Q6GI75