Gadolinium in PDB 6nh5: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh5 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)	88.71 / 1.96
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.528, 152.760, 108.980, 90.00, 90.76, 90.00
R / Rfree (%)	19.7 / 24.1

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine	(F)	8 atoms
Zinc	(Zn)	4 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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh5). 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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh5:
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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Gd508 b:44.1 occ:1.00 O B:THR319 2.5 42.3 1.0 O4 B:BTB504 2.6 51.5 1.0 O B:HOH749 2.6 53.9 1.0 OE1 B:GLU321 2.7 64.4 1.0 O3 B:BTB504 2.7 53.6 1.0 N B:BTB504 2.7 57.1 1.0 O8 B:BTB504 2.7 57.9 1.0 C6 B:BTB504 2.7 46.3 1.0 O6 B:BTB504 2.8 60.3 1.0 C5 B:BTB504 3.2 48.4 1.0 C8 B:BTB504 3.3 51.5 1.0 C2 B:BTB504 3.4 65.2 1.0 C3 B:BTB504 3.5 62.4 1.0 C4 B:BTB504 3.5 59.7 1.0 CD B:GLU321 3.5 59.3 1.0 C7 B:BTB504 3.5 55.3 1.0 OE2 B:GLU321 3.7 63.4 1.0 C B:THR319 3.7 57.0 1.0 O C:HOH715 4.3 60.0 1.0 OD1 C:ASP378 4.4 61.0 1.0 CA B:THR319 4.4 46.9 1.0 OD2 C:ASP378 4.5 59.1 1.0 N B:GLU321 4.6 39.0 1.0 CB B:THR319 4.6 47.3 1.0 N B:LEU320 4.7 48.0 1.0 CA B:LEU320 4.7 44.8 1.0 C1 B:BTB504 4.8 78.5 1.0 CG C:ASP378 4.9 57.9 1.0 CG B:GLU321 4.9 51.8 1.0

Gadolinium binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Gd506 b:50.3 occ:1.00 O4 D:BTB503 2.5 48.0 1.0 O D:THR319 2.5 35.5 1.0 O D:HOH613 2.6 59.0 1.0 OE1 D:GLU321 2.7 70.9 1.0 O3 D:BTB503 2.7 58.4 1.0 N D:BTB503 2.7 69.2 1.0 C6 D:BTB503 2.7 40.9 1.0 O8 D:BTB503 2.8 60.2 1.0 O6 D:BTB503 2.8 53.1 1.0 C5 D:BTB503 2.9 46.5 1.0 C2 D:BTB503 3.4 75.5 1.0 C3 D:BTB503 3.4 70.1 1.0 C4 D:BTB503 3.5 66.3 1.0 CD D:GLU321 3.5 65.2 1.0 OE2 D:GLU321 3.6 70.9 1.0 C D:THR319 3.7 66.8 1.0 C8 D:BTB503 3.7 67.5 1.0 C7 D:BTB503 3.8 71.9 1.0 CA D:THR319 4.4 55.1 1.0 CB D:THR319 4.6 55.0 1.0 CA D:LEU320 4.6 43.5 1.0 N D:LEU320 4.6 48.9 1.0 N D:GLU321 4.6 43.5 1.0 O D:HOH738 4.7 54.1 1.0 C1 D:BTB503 4.9 79.3 1.0 CG D:GLU321 4.9 51.6 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