Gadolinium in PDB 6nh2: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh2 was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	88.89 / 2.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.329, 153.769, 108.939, 90.00, 90.86, 90.00
R / Rfree (%)	17.3 / 22.2

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Zinc	(Zn)	6 atoms
Iron	(Fe)	4 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine (pdb code 6nh2). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 2 binding sites of Gadolinium where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh2:
Jump to Gadolinium binding site number: 1; 2;

Gadolinium binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Gd507 b:35.8 occ:1.00 O4 B:BTB503 2.6 35.8 1.0 O B:THR319 2.6 36.9 1.0 O3 B:BTB503 2.7 57.0 1.0 O8 B:BTB503 2.7 49.1 1.0 OE1 B:GLU321 2.7 54.2 1.0 O C:HOH619 2.7 41.0 1.0 N B:BTB503 2.8 46.4 1.0 O6 B:BTB503 3.0 34.4 1.0 C6 B:BTB503 3.1 28.9 1.0 C8 B:BTB503 3.5 45.9 1.0 C2 B:BTB503 3.5 59.9 1.0 C5 B:BTB503 3.5 32.3 1.0 C4 B:BTB503 3.5 50.9 1.0 C3 B:BTB503 3.6 60.8 1.0 C B:THR319 3.6 41.7 1.0 CD B:GLU321 3.7 46.3 1.0 C7 B:BTB503 3.7 39.9 1.0 O B:HOH605 3.8 41.4 1.0 OE2 B:GLU321 3.9 53.5 1.0 CA B:THR319 4.3 41.5 1.0 OD1 C:ASP378 4.5 43.2 1.0 CB B:THR319 4.5 37.6 1.0 N B:LEU320 4.5 54.4 1.0 CA B:LEU320 4.6 46.9 1.0 OD2 C:ASP378 4.6 43.2 1.0 N B:GLU321 4.7 40.7 1.0 C1 B:BTB503 4.9 72.3 1.0 CG C:ASP378 5.0 39.6 1.0

Gadolinium binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Gd507 b:39.1 occ:1.00 O D:HOH621 2.5 29.5 1.0 O4 D:BTB504 2.6 48.8 1.0 OE1 D:GLU321 2.6 49.5 1.0 O3 D:BTB504 2.7 57.4 1.0 O D:THR319 2.7 38.9 1.0 O6 D:BTB504 2.7 40.1 1.0 N D:BTB504 2.9 65.6 1.0 O8 D:BTB504 3.0 49.1 1.0 C6 D:BTB504 3.3 36.0 1.0 C5 D:BTB504 3.3 47.0 1.0 O D:HOH604 3.5 51.7 1.0 CD D:GLU321 3.5 47.7 1.0 C D:THR319 3.6 37.4 1.0 C2 D:BTB504 3.6 70.2 1.0 OE2 D:GLU321 3.6 47.4 1.0 C3 D:BTB504 3.6 66.0 1.0 C8 D:BTB504 3.7 53.1 1.0 C4 D:BTB504 3.7 64.3 1.0 C7 D:BTB504 3.8 57.7 1.0 CA D:THR319 4.3 38.6 1.0 N D:LEU320 4.5 47.4 1.0 CB D:THR319 4.5 38.5 1.0 CA D:LEU320 4.6 35.0 1.0 N D:GLU321 4.6 33.2 1.0 O D:HOH644 4.7 38.8 1.0 CG D:GLU321 4.9 39.6 1.0

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032