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Fluorine in PDB 6ngk: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngk 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) 65.96 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.635, 111.210, 163.840, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 22.8

Other elements in 6ngk:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 6ngk). 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 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ngk

Go back to Fluorine Binding Sites List in 6ngk
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:89.1
occ:1.00
F13 A:KM7803 0.0 89.1 1.0
C13 A:KM7803 1.3 88.0 1.0
C12 A:KM7803 2.3 84.0 1.0
C14 A:KM7803 2.4 88.9 1.0
CBD A:HEM801 3.0 57.1 1.0
C3D A:HEM801 3.2 40.5 1.0
SD A:MET570 3.2 55.8 1.0
C2D A:HEM801 3.3 35.6 1.0
CAD A:HEM801 3.4 41.8 1.0
C11 A:KM7803 3.6 76.5 1.0
C15 A:KM7803 3.6 87.5 1.0
CMD A:HEM801 3.7 36.3 1.0
CZ A:PHE584 3.7 31.4 1.0
C4D A:HEM801 3.8 35.7 1.0
CG2 A:VAL567 3.9 35.5 1.0
CG1 A:VAL567 3.9 42.0 1.0
C1D A:HEM801 4.0 32.8 1.0
C16 A:KM7803 4.1 83.7 1.0
CE1 A:PHE584 4.2 32.6 1.0
CB A:VAL567 4.2 37.1 1.0
ND A:HEM801 4.2 29.1 1.0
CG A:MET570 4.4 53.5 1.0
CGD A:HEM801 4.5 65.4 1.0
CHA A:HEM801 4.5 33.2 1.0
CE A:MET570 4.6 57.0 1.0
C17 A:KM7803 4.7 93.0 1.0
CHD A:HEM801 4.8 36.3 1.0
C09 A:KM7803 4.8 70.0 1.0
CE2 A:PHE584 4.9 36.2 1.0
O2D A:HEM801 5.0 58.3 1.0

Fluorine binding site 2 out of 2 in 6ngk

Go back to Fluorine Binding Sites List in 6ngk
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:90.5
occ:1.00
F13 B:KM7803 0.0 90.5 1.0
C13 B:KM7803 1.3 98.2 1.0
C14 B:KM7803 2.4 0.1 1.0
C12 B:KM7803 2.4 93.2 1.0
CBD B:HEM801 3.0 42.7 1.0
SD B:MET570 3.1 49.4 1.0
C3D B:HEM801 3.5 39.6 1.0
CZ B:PHE584 3.6 34.7 1.0
C15 B:KM7803 3.6 0.8 1.0
C11 B:KM7803 3.6 85.7 1.0
C2D B:HEM801 3.6 43.7 1.0
CG1 B:VAL567 3.7 30.1 1.0
CAD B:HEM801 3.8 44.4 1.0
CG2 B:VAL567 3.8 33.0 1.0
CMD B:HEM801 4.0 34.3 1.0
C4D B:HEM801 4.1 34.2 1.0
CE1 B:PHE584 4.1 33.2 1.0
C16 B:KM7803 4.1 96.2 1.0
CB B:VAL567 4.1 31.6 1.0
C1D B:HEM801 4.2 35.0 1.0
CGD B:HEM801 4.3 60.0 1.0
CG B:MET570 4.3 43.4 1.0
ND B:HEM801 4.4 31.1 1.0
CE B:MET570 4.5 35.0 1.0
O2D B:HEM801 4.7 65.6 1.0
C17 B:KM7803 4.7 0.7 1.0
CHA B:HEM801 4.7 32.6 1.0
CE2 B:PHE584 4.8 31.6 1.0
C09 B:KM7803 4.9 73.4 1.0
CHD B:HEM801 5.0 37.2 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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