Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with 6,6'-(2,2'-(5-amino-1,3-PHENYLENE)BIS(ETHANE-2, 1-DIYL))BIS(4-methylpyridin-2-amine)

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
• XFN · 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine) · ligand · 2 copies · chains A, B
• CAD · Cacodylic acid · ligand · 2 copies · chains A, B
• H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · chains A, B
• ACT · Acetate ion · additive · 2 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 2875 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 3N6E · Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with… · 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 P29476
• Elsewhere: RCSB PDB 3N6E · PDBe 3N6E · UniProt P29476