Crystal structure of S. aureus fabi in complex with NADP and 5-hexyl-2-(4-NITROPHENOXY)PHENOL

Structure

x-ray diffraction · 2 distinct chains · 50% helix, 15% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 8 copies · chains A, E, B, C, D, F, G, H
• JA1 · 5-hexyl-2-(4-nitrophenoxy)phenol · ligand · 8 copies · chains A, B, C, D, E, F, G, H
• GLU · Glutamic acid · ligand · 5 copies · chains C, A, E, F, G, B
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 7 copies · chains A, C, D, E, F, G, H
• MRD · (4R)-2-methylpentane-2,4-diol · additive · chains B

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

Pockets

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

Interfaces

15 interfaces between chains.

• C–D · 1811 Ų buried · 43 hydrogen bonds · protein-protein
• G–H · 1797 Ų buried · 39 hydrogen bonds · protein-protein
• E–F · 1785 Ų buried · 41 hydrogen bonds · protein-protein
• A–B · 1770 Ų buried · 34 hydrogen bonds · protein-protein
• F–G · 1384 Ų buried · 28 hydrogen bonds · protein-protein

Compared structures

• 4D41 · Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl… · the same entry in another collection · 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 Q7A6D8
• Elsewhere: RCSB PDB 4D41 · PDBe 4D41 · UniProt Q7A6D8