Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with N1-{(3'S,4'S)-4'-[(6"-amino-4"-methylpyridin- 2"-YL)METHYL]PYRROLIDIN-3'-yl}-N2-(3'-FLUOROPHENETHYL)ETHANE-1,2- diamine

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 15% 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
• JI4 · N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine · 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

10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2738 Ų buried · 45 hydrogen bonds · protein-protein

Compared structures

• 3JX0 · Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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• Every structure of UniProt P29476
• Elsewhere: RCSB PDB 3JX0 · PDBe 3JX0 · UniProt P29476