Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine

Structure

x-ray diffraction · resolution 2.194 · 2 distinct chains · 40% helix, 15% strand (DSSP).

Ligands and binding sites

• M16 · 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine · ligand · 12 copies · chains A, B, C, D, E, F
• HEM · Protoporphyrin IX containing Fe · ligand · 6 copies · chains A, B, C, D, E, F
• ZN · Zinc ion · metal · 9 copies · chains A, B, C, D, E, F
• GD · Gadolinium atom · metal · 8 copies · chains A, F, B, C, D, E
• BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 18 copies · chains A, F, B, C, D, E
• GOL · Glycerol · additive · 2 copies · chains C, E

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

Pockets

20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.

Interfaces

9 interfaces between chains.

• C–D · 2656 Ų buried · 42 hydrogen bonds · protein-protein
• A–B · 2649 Ų buried · 42 hydrogen bonds · protein-protein
• E–F · 2632 Ų buried · 42 hydrogen bonds · protein-protein
• A–F · 445 Ų buried · 4 hydrogen bonds · protein-protein
• D–E · 435 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

• 6POU · Structure of human endothelial nitric oxide synthase heme domain in complex with… · the same entry in another collection · chain F against F, TM-score 1.00
• P29474 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, endothelial (P29474) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P29474
• Elsewhere: RCSB PDB 6POU · PDBe 6POU · UniProt P29474