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Fluorine in PDB 6nga: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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)Propyl)-2,6- Difluorophenethyl)-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)Propyl)-2,6- Difluorophenethyl)-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)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nga 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 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.190, 122.770, 164.670, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 21.5

Other elements in 6nga:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6nga). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 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)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nga:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6nga

Go back to Fluorine Binding Sites List in 6nga
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:66.1
occ:1.00
 F12 A:KL7803 0.0 66.1 1.0
C12 A:KL7803 1.3 70.4 1.0
C13 A:KL7803 2.4 81.3 1.0
C11 A:KL7803 2.4 63.2 1.0
C06 A:KL7803 2.9 55.3 1.0
C09 A:KL7803 2.9 55.6 1.0
C05 A:KL7803 2.9 44.4 1.0
C1A A:HEM801 3.0 31.1 1.0
CHA A:HEM801 3.1 27.1 1.0
C4D A:HEM801 3.2 31.3 1.0
N01 A:KL7803 3.3 37.4 1.0
NA A:HEM801 3.3 30.9 1.0
ND A:HEM801 3.3 28.7 1.0
C08 A:KL7803 3.4 45.2 1.0
C04 A:KL7803 3.4 36.6 1.0
C14 A:KL7803 3.6 85.2 1.0
C16 A:KL7803 3.7 64.2 1.0
C02 A:KL7803 3.7 37.2 1.0
C2A A:HEM801 3.8 34.1 1.0
CBA A:HEM801 3.8 42.0 1.0
C03 A:KL7803 3.8 24.7 1.0
FE A:HEM801 3.8 33.0 1.0
C4A A:HEM801 4.0 35.1 1.0
C3D A:HEM801 4.1 36.1 1.0
C15 A:KL7803 4.2 78.1 1.0
C1D A:HEM801 4.2 36.7 1.0
C3A A:HEM801 4.2 32.8 1.0
C07 A:KL7803 4.3 26.8 1.0
CG2 A:VAL572 4.4 38.1 1.0
CAA A:HEM801 4.5 41.1 1.0
OE1 A:GLU597 4.5 33.8 1.0
NB A:HEM801 4.6 28.6 1.0
C2D A:HEM801 4.6 27.6 1.0
O2A A:HEM801 4.7 45.7 1.0
NC A:HEM801 4.7 28.4 1.0
F16 A:KL7803 4.7 60.6 1.0
N02 A:KL7803 4.7 34.0 1.0
CGA A:HEM801 4.8 51.0 1.0
CHB A:HEM801 4.9 33.5 1.0
CAD A:HEM801 5.0 36.9 1.0

Fluorine binding site 2 out of 4 in 6nga

Go back to Fluorine Binding Sites List in 6nga
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:60.6
occ:1.00
 F16 A:KL7803 0.0 60.6 1.0
C16 A:KL7803 1.3 64.2 1.0
C11 A:KL7803 2.3 63.2 1.0
C15 A:KL7803 2.4 78.1 1.0
C09 A:KL7803 2.7 55.6 1.0
C17 A:KL7803 2.9 86.9 1.0
O A:HOH965 3.4 52.1 1.0
C08 A:KL7803 3.4 45.2 1.0
NE2 A:GLN483 3.5 63.1 1.0
C12 A:KL7803 3.6 70.4 1.0
C14 A:KL7803 3.6 85.2 1.0
O2A A:HEM801 3.7 45.7 1.0
C18 A:KL7803 4.0 93.7 1.0
C13 A:KL7803 4.1 81.3 1.0
CG2 A:VAL572 4.2 38.1 1.0
C19 A:KL7803 4.3 0.5 1.0
O A:HOH1090 4.3 47.5 1.0
CD A:GLN483 4.5 59.6 1.0
C06 A:KL7803 4.7 55.3 1.0
F12 A:KL7803 4.7 66.1 1.0
CGA A:HEM801 4.9 51.0 1.0
CG A:GLN483 4.9 47.2 1.0

Fluorine binding site 3 out of 4 in 6nga

Go back to Fluorine Binding Sites List in 6nga
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:60.2
occ:1.00
 F12 B:KL7804 0.0 60.2 1.0
C12 B:KL7804 1.4 66.9 1.0
C13 B:KL7804 2.4 75.3 1.0
C11 B:KL7804 2.4 63.3 1.0
C06 B:KL7804 2.8 51.5 1.0
C09 B:KL7804 2.8 48.7 1.0
C05 B:KL7804 2.9 43.5 1.0
C1A B:HEM802 3.2 41.2 1.0
N01 B:KL7804 3.2 45.8 1.0
CHA B:HEM802 3.3 37.1 1.0
C08 B:KL7804 3.3 43.1 1.0
C04 B:KL7804 3.4 40.6 1.0
C4D B:HEM802 3.4 42.1 1.0
ND B:HEM802 3.5 33.8 1.0
NA B:HEM802 3.5 38.7 1.0
CBA B:HEM802 3.5 43.8 1.0
C14 B:KL7804 3.7 76.0 1.0
C16 B:KL7804 3.7 70.9 1.0
C02 B:KL7804 3.7 41.2 1.0
C2A B:HEM802 3.7 44.2 1.0
C03 B:KL7804 3.8 33.1 1.0
FE B:HEM802 4.0 36.6 1.0
C4A B:HEM802 4.2 34.0 1.0
C15 B:KL7804 4.2 69.7 1.0
C3A B:HEM802 4.3 45.1 1.0
CG2 B:VAL572 4.3 39.9 1.0
C07 B:KL7804 4.3 42.5 1.0
OE1 B:GLU597 4.3 40.1 1.0
CAA B:HEM802 4.3 42.2 1.0
C3D B:HEM802 4.4 42.6 1.0
C1D B:HEM802 4.4 38.1 1.0
CGA B:HEM802 4.7 55.1 1.0
N02 B:KL7804 4.7 33.4 1.0
O2A B:HEM802 4.7 63.6 1.0
F16 B:KL7804 4.8 80.8 1.0
NB B:HEM802 4.8 36.5 1.0
C2D B:HEM802 4.9 33.3 1.0
NC B:HEM802 4.9 30.0 1.0

Fluorine binding site 4 out of 4 in 6nga

Go back to Fluorine Binding Sites List in 6nga
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:80.8
occ:1.00
 F16 B:KL7804 0.0 80.8 1.0
C16 B:KL7804 1.3 70.9 1.0
C11 B:KL7804 2.4 63.3 1.0
C15 B:KL7804 2.4 69.7 1.0
C09 B:KL7804 2.8 48.7 1.0
C17 B:KL7804 2.9 73.5 1.0
C18 B:KL7804 3.1 88.1 1.0
O2A B:HEM802 3.5 63.6 1.0
C08 B:KL7804 3.5 43.1 1.0
C14 B:KL7804 3.6 76.0 1.0
C12 B:KL7804 3.6 66.9 1.0
NE2 B:GLN483 3.7 56.4 1.0
O B:HOH1059 4.0 54.6 1.0
C13 B:KL7804 4.1 75.3 1.0
C19 B:KL7804 4.3 99.8 1.0
CG2 B:VAL572 4.3 39.9 1.0
O B:HOH971 4.5 57.2 1.0
CGA B:HEM802 4.6 55.1 1.0
CD B:GLN483 4.6 59.6 1.0
F12 B:KL7804 4.8 60.2 1.0
C06 B:KL7804 4.9 51.5 1.0
CBA B:HEM802 5.0 43.8 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 13:25:18 2025

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