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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn-1-Yl)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 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngj 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) 39.32 / 1.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.346, 112.065, 165.542, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.7

Other elements in 6ngj:

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

Fluorine binding site 1 out of 2 in 6ngj

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

b:88.1
occ:1.00
 F13 A:KLY803 0.0 88.1 1.0
C13 A:KLY803 1.3 85.6 1.0
C12 A:KLY803 2.3 77.1 1.0
C14 A:KLY803 2.4 88.1 1.0
CBD A:HEM801 3.0 59.9 1.0
C3D A:HEM801 3.4 34.2 1.0
C2D A:HEM801 3.5 32.2 1.0
SD A:MET570 3.6 51.1 1.0
C11 A:KLY803 3.6 71.1 1.0
C15 A:KLY803 3.6 86.7 1.0
CG2 A:VAL567 3.7 38.7 1.0
CAD A:HEM801 3.7 42.4 1.0
CZ A:PHE584 3.7 32.2 1.0
C4D A:HEM801 3.9 40.4 1.0
CG1 A:VAL567 3.9 37.9 1.0
CMD A:HEM801 3.9 31.3 1.0
C1D A:HEM801 4.0 36.2 1.0
CGD A:HEM801 4.0 64.4 1.0
CE1 A:PHE584 4.1 39.0 1.0
O2D A:HEM801 4.1 75.2 1.0
C16 A:KLY803 4.1 80.2 1.0
CB A:VAL567 4.1 35.5 1.0
ND A:HEM801 4.2 28.6 1.0
CG A:MET570 4.5 47.0 1.0
CHA A:HEM801 4.5 29.4 1.0
C17 A:KLY803 4.7 95.7 1.0
CHD A:HEM801 4.8 36.6 1.0
C09 A:KLY803 4.8 60.1 1.0
CE2 A:PHE584 4.9 35.2 1.0

Fluorine binding site 2 out of 2 in 6ngj

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

b:0.3
occ:1.00
 F13 B:KLY803 0.0 0.3 1.0
C13 B:KLY803 1.3 0.9 1.0
C14 B:KLY803 2.4 0.9 1.0
C12 B:KLY803 2.4 95.7 1.0
C3D B:HEM801 3.0 36.7 1.0
C2D B:HEM801 3.0 35.9 1.0
CBD B:HEM801 3.2 50.1 1.0
CZ B:PHE584 3.3 28.8 1.0
CAD B:HEM801 3.4 36.8 1.0
SD B:MET570 3.5 50.1 1.0
CMD B:HEM801 3.5 34.5 1.0
C4D B:HEM801 3.5 36.0 1.0
C1D B:HEM801 3.6 33.0 1.0
CE1 B:PHE584 3.6 31.8 1.0
C11 B:KLY803 3.6 82.5 1.0
C15 B:KLY803 3.6 0.7 1.0
CG2 B:VAL567 3.8 34.1 1.0
ND B:HEM801 3.8 30.3 1.0
CG1 B:VAL567 4.1 33.3 1.0
C16 B:KLY803 4.1 92.5 1.0
CGD B:HEM801 4.1 64.5 1.0
CB B:VAL567 4.3 28.7 1.0
CHA B:HEM801 4.3 32.5 1.0
O2D B:HEM801 4.3 66.7 1.0
CHD B:HEM801 4.4 34.7 1.0
CE2 B:PHE584 4.6 32.9 1.0
C17 B:KLY803 4.7 0.4 1.0
CE B:MET570 4.7 34.2 1.0
CG B:MET570 4.8 45.4 1.0
C09 B:KLY803 4.9 67.4 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 13:29:48 2025

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