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Fluorine in PDB 6ngl: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal 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: 6ngl was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.13 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.910, 111.200, 164.529, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 22.8

Other elements in 6ngl:

The structure of Structure of Rat Neuronal 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:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal 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 6ngl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rat Neuronal 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: 6ngl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ngl

Go back to Fluorine Binding Sites List in 6ngl
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal 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 Fluorine with other atoms in the F binding site number 1 of Structure of Rat Neuronal 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
A:F803

b:57.8
occ:1.00
 F13 A:KMA803 0.0 57.8 1.0
C13 A:KMA803 1.3 52.9 1.0
C12 A:KMA803 2.4 50.3 1.0
C14 A:KMA803 2.4 54.4 1.0
CBD A:HEM801 3.0 42.2 1.0
C3D A:HEM801 3.2 37.1 1.0
C2D A:HEM801 3.2 32.7 1.0
SD A:MET570 3.3 52.4 1.0
CMD A:HEM801 3.6 26.0 1.0
CAD A:HEM801 3.6 38.2 1.0
CZ A:PHE584 3.6 31.0 1.0
C11 A:KMA803 3.6 50.1 1.0
C15 A:KMA803 3.6 48.2 1.0
C4D A:HEM801 3.7 34.0 1.0
C1D A:HEM801 3.8 34.2 1.0
CE1 A:PHE584 4.0 31.8 1.0
CG1 A:VAL567 4.0 37.0 1.0
CG2 A:VAL567 4.0 31.4 1.0
ND A:HEM801 4.1 28.6 1.0
C16 A:KMA803 4.1 48.2 1.0
CB A:VAL567 4.3 33.5 1.0
CGD A:HEM801 4.4 44.6 1.0
CG A:MET570 4.4 49.2 1.0
CHA A:HEM801 4.5 27.2 1.0
CHD A:HEM801 4.5 33.1 1.0
CE A:MET570 4.8 53.4 1.0
CE2 A:PHE584 4.8 31.4 1.0
C09 A:KMA803 4.9 46.8 1.0
C17 A:KMA803 4.9 52.6 1.0

Fluorine binding site 2 out of 2 in 6ngl

Go back to Fluorine Binding Sites List in 6ngl
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal 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 Fluorine with other atoms in the F binding site number 2 of Structure of Rat Neuronal 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:F803

b:55.2
occ:1.00
 F13 B:KMA803 0.0 55.2 1.0
C13 B:KMA803 1.4 57.2 1.0
C14 B:KMA803 2.4 59.9 1.0
C12 B:KMA803 2.4 49.6 1.0
SD B:MET570 3.1 51.0 1.0
CBD B:HEM801 3.2 33.5 1.0
C2D B:HEM801 3.2 34.2 1.0
C3D B:HEM801 3.2 35.9 1.0
CZ B:PHE584 3.3 32.1 1.0
CMD B:HEM801 3.5 27.3 1.0
C15 B:KMA803 3.6 62.2 1.0
CAD B:HEM801 3.6 34.4 1.0
C11 B:KMA803 3.7 46.2 1.0
C1D B:HEM801 3.7 29.7 1.0
CE1 B:PHE584 3.8 29.8 1.0
C4D B:HEM801 3.8 28.5 1.0
CG1 B:VAL567 4.0 30.7 1.0
CG2 B:VAL567 4.1 34.0 1.0
ND B:HEM801 4.1 25.0 1.0
C16 B:KMA803 4.1 52.7 1.0
CB B:VAL567 4.3 30.6 1.0
CE B:MET570 4.4 31.2 1.0
CG B:MET570 4.4 37.6 1.0
CHD B:HEM801 4.5 31.0 1.0
CGD B:HEM801 4.5 47.7 1.0
CE2 B:PHE584 4.5 27.1 1.0
CHA B:HEM801 4.7 28.7 1.0
C17 B:KMA803 4.9 72.3 1.0
C09 B:KMA803 4.9 47.3 1.0

Reference:

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
Page generated: Tue Jul 15 13:30:26 2025

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