Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-amino-4-methylquinolin-7-YL)METHYL)AMINO) ETHYL)BENZONITRILE

Structure

x-ray diffraction · 3 distinct chains · 39% helix, 16% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 4 copies · chains A, B, C, D
• 9OG · 4-(2-{[(2-amino-4-methylquinolin-7-yl) methyl]amino}ethyl)benzonitrile · ligand · 4 copies · chains A, B, C, D
• GD · Gadolinium atom · metal · 4 copies · chains A, B, C, D
• ZN · Zinc ion · metal · 2 copies · chains A, B, C, D
• CL · Chloride ion · ion · 4 copies · chains A, B, C, D
• BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 11 copies · chains A, B, C, D
• GOL · Glycerol · additive · 2 copies · chains A, C

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

Pockets

18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

4 interfaces between chains.

• A–B · 2694 Ų buried · 38 hydrogen bonds · protein-protein
• C–D · 2678 Ų buried · 37 hydrogen bonds · protein-protein
• B–C · 536 Ų buried · 4 hydrogen bonds · protein-protein
• A–C · 49 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5VVD · Structure of human endothelial nitric oxide synthase heme domain in complex 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 P29474
• Elsewhere: RCSB PDB 5VVD · PDBe 5VVD · UniProt P29474