Bovine enos heme domain complexed with (4S)-N-{4-amino-5-[(2- aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine

Structure

x-ray diffraction · 2 distinct chains · 41% 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
• 3HX · (4S)-N-{4-amino-5-[(2-aminoethyl)(hydroxyamino]-pentyl}-N'-nitroguanidine · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · chains A, B
• ACT · Acetate ion · additive · 4 copies · chains A, B
• CAC · Cacodylate 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, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2874 Ų buried · 42 hydrogen bonds · protein-protein

Compared structures

• 2HX2 · Bovine eNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pen… · the same entry in another collection · chain A against A, TM-score 1.00
• P29473 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, endothelial (P29473) · a predicted model of the same protein · chain B 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 P29473
• Elsewhere: RCSB PDB 2HX2 · PDBe 2HX2 · UniProt P29473