Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3- methoxyl-5-(pyridine-4-YL)PHENYL]BUT-1-yn-1-YL]PYRIMIDINE-2,4-diamine (UCP1006)

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 31% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
• 06U · 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl) phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine · ligand · 4 copies · chains A, B, D, C
• CA · Calcium ion · metal · 2 copies · chains C
• CL · Chloride ion · ion · 4 copies · chains B, C, D
• CAC · Cacodylate ion · additive · 2 copies · chains B, D
• EOH · Ethanol · additive · chains A
• PEG · Di(hydroxyethyl)ether · additive · chains C

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

Pockets

8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• C–D · 341 Ų buried · 1 hydrogen bond · protein-protein
• A–B · 333 Ų buried · 0 hydrogen bonds · protein-protein
• B–D · 273 Ų buried · 2 hydrogen bonds · protein-protein
• A–C · 269 Ų buried · 2 hydrogen bonds · protein-protein
• B–C · 90 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 4OSG · Klebsiella pneumoniae 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 U5M636
• Elsewhere: RCSB PDB 4OSG · PDBe 4OSG · UniProt U5M636