Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-((5-(3-aminopropyl)-1,3-PHENYLENE)BIS(ETHANE-2,1-diyl)) BIS(4-methylpyridin-2-amine)

Structure

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

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
• 12S · 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine) · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 3 copies · chains A, B
• CL · Chloride ion · ion · 4 copies · chains A, B
• ACT · Acetate ion · additive · 2 copies · chains A, B

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

Pockets

11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2724 Ų buried · 45 hydrogen bonds · protein-protein

Compared structures

• 4IMS · Structure of rat neuronal 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 P29476
• Elsewhere: RCSB PDB 4IMS · PDBe 4IMS · UniProt P29476