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Fluorine in PDB 6ng2: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng2 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) 37.82 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.390, 122.160, 163.980, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 21.8

Other elements in 6ng2:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng2). 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ng2

Go back to Fluorine Binding Sites List in 6ng2
Fluorine binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:60.0
occ:1.00
 F13 A:KM7803 0.0 60.0 1.0
C13 A:KM7803 1.3 57.4 1.0
C12 A:KM7803 2.3 45.5 1.0
C14 A:KM7803 2.4 57.1 1.0
OH A:TYR567 3.0 44.9 1.0
CD A:ARG486 3.0 46.0 1.0
O A:HOH917 3.3 53.8 1.0
NE A:ARG486 3.3 47.1 1.0
C11 A:KM7803 3.6 47.3 1.0
C15 A:KM7803 3.7 60.2 1.0
CZ A:ARG486 3.7 39.4 1.0
NH1 A:ARG486 3.8 37.4 1.0
OH A:TYR593 3.8 37.2 1.0
CG A:GLN483 3.9 38.9 1.0
OE1 A:GLN483 4.1 43.7 1.0
CD A:GLN483 4.1 45.6 1.0
C16 A:KM7803 4.1 53.9 1.0
CZ A:TYR567 4.2 40.8 1.0
CB A:GLN483 4.4 31.4 1.0
CG A:ARG486 4.4 42.6 1.0
CE1 A:TYR567 4.5 35.5 1.0
NH2 A:ARG486 4.6 41.6 1.0
O A:ILE485 4.6 30.9 1.0
C17 A:KM7803 4.7 51.7 1.0
C09 A:KM7803 4.9 38.9 1.0
NE2 A:GLN483 4.9 46.6 1.0

Fluorine binding site 2 out of 2 in 6ng2

Go back to Fluorine Binding Sites List in 6ng2
Fluorine binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F804

b:58.9
occ:1.00
 F13 B:KM7804 0.0 58.9 1.0
C13 B:KM7804 1.3 56.6 1.0
C14 B:KM7804 2.4 53.8 1.0
C12 B:KM7804 2.4 53.9 1.0
OH B:TYR567 2.9 50.5 1.0
NE B:ARG486 3.3 55.9 1.0
CD B:ARG486 3.5 52.1 1.0
O B:HOH912 3.6 56.6 1.0
CZ B:ARG486 3.6 57.5 1.0
C15 B:KM7804 3.6 61.2 1.0
C11 B:KM7804 3.6 58.1 1.0
CG B:GLN483 3.8 48.1 1.0
OE1 B:GLN483 3.9 56.7 1.0
CD B:GLN483 4.0 56.0 1.0
NH1 B:ARG486 4.0 51.5 1.0
CG B:ARG486 4.0 48.9 1.0
CB B:GLN483 4.1 48.5 1.0
C16 B:KM7804 4.1 66.6 1.0
OH B:TYR593 4.1 39.1 1.0
NH2 B:ARG486 4.1 62.1 1.0
CZ B:TYR567 4.2 45.3 1.0
O B:ILE485 4.5 38.9 1.0
CE1 B:TYR567 4.6 40.9 1.0
C17 B:KM7804 4.7 61.6 1.0
C09 B:KM7804 4.9 40.6 1.0
NE2 B:GLN483 4.9 54.0 1.0
O B:HOH969 5.0 36.2 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 13:23:08 2025

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