Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl) METHYL]PYRROLIDIN-3'-yl}-N2-(3'-FLUOROPHENETHYL)ETHANE-1,2-diamine tetrahydrochloride

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
• H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
• 3XB · 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine · ligand · 2 copies · chains A, B
• CAD · Cacodylic acid · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · chains A, B
• GOL · Glycerol · additive · 2 copies · chains A, B
• ACT · Acetate ion · additive · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 2858 Ų buried · 39 hydrogen bonds · protein-protein

Compared structures

• 3NLU · Structure of endothelial nitric oxide synthase heme domain complexed with… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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• Elsewhere: RCSB PDB 3NLU · PDBe 3NLU · UniProt P29473