Klebsiella pneumoniae DFRA1 complexed with NADPH and 6-ethyl-5-(3-(6- (pyridin-4-YL)BENZO[D][1,3]DIOXOL-4-YL)BUT-1-yn-1-YL)PYRIMIDINE-2,4- diamine

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 37% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
• 5N1 · 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
• GLV · Glyoxylic acid · ligand · chains A, B
• GOL · Glycerol · additive · chains B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1011 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 5ECX · Klebsiella pneumoniae DfrA1 complexed with NADPH and… · 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 A4GRC7
• Elsewhere: RCSB PDB 5ECX · PDBe 5ECX · UniProt A4GRC7