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Fluorine in PDB 6ngt: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-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)Propyl)-2,6-Difluorophenethyl)-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)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngt 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) 52.15 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.621, 110.021, 163.767, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 23.1

Other elements in 6ngt:

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

Fluorine binding site 1 out of 4 in 6ngt

Go back to Fluorine Binding Sites List in 6ngt
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:36.6
occ:1.00
 F12 A:KL7803 0.0 36.6 1.0
C12 A:KL7803 1.3 30.6 1.0
C11 A:KL7803 2.3 34.6 1.0
C13 A:KL7803 2.4 35.2 1.0
C09 A:KL7803 2.8 33.0 1.0
C05 A:KL7803 2.8 34.8 1.0
C06 A:KL7803 2.8 43.3 1.0
C1A A:HEM801 3.2 36.5 1.0
C08 A:KL7803 3.3 43.8 1.0
CHA A:HEM801 3.3 27.0 1.0
N01 A:KL7803 3.3 37.2 1.0
C04 A:KL7803 3.4 37.5 1.0
ND A:HEM801 3.4 27.4 1.0
C4D A:HEM801 3.4 35.4 1.0
NA A:HEM801 3.5 35.7 1.0
C16 A:KL7803 3.6 41.8 1.0
C14 A:KL7803 3.6 43.0 1.0
C02 A:KL7803 3.8 36.0 1.0
C03 A:KL7803 3.8 37.3 1.0
CBA A:HEM801 3.8 62.3 1.0
FE A:HEM801 3.8 33.6 1.0
C2A A:HEM801 3.9 45.8 1.0
C15 A:KL7803 4.1 47.9 1.0
C4A A:HEM801 4.1 40.3 1.0
C07 A:KL7803 4.2 34.5 1.0
C1D A:HEM801 4.2 31.9 1.0
CG2 A:VAL567 4.2 34.4 1.0
C3D A:HEM801 4.3 38.9 1.0
C3A A:HEM801 4.4 38.9 1.0
NB A:HEM801 4.6 36.2 1.0
CAA A:HEM801 4.6 56.1 1.0
NC A:HEM801 4.7 25.2 1.0
F16 A:KL7803 4.7 53.3 1.0
OE1 A:GLU592 4.7 33.1 1.0
C2D A:HEM801 4.7 31.4 1.0
N02 A:KL7803 4.8 35.4 1.0
CGA A:HEM801 4.9 55.4 1.0
O2A A:HEM801 4.9 36.4 1.0
CHB A:HEM801 5.0 40.3 1.0

Fluorine binding site 2 out of 4 in 6ngt

Go back to Fluorine Binding Sites List in 6ngt
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:53.3
occ:1.00
 F16 A:KL7803 0.0 53.3 1.0
C16 A:KL7803 1.3 41.8 1.0
C15 A:KL7803 2.3 47.9 1.0
C11 A:KL7803 2.4 34.6 1.0
C17 A:KL7803 2.8 65.6 1.0
C09 A:KL7803 2.8 33.0 1.0
C18 A:KL7803 3.3 73.1 1.0
C19 A:KL7803 3.3 79.6 1.0
O2A A:HEM801 3.4 36.4 1.0
C08 A:KL7803 3.6 43.8 1.0
C12 A:KL7803 3.6 30.6 1.0
C14 A:KL7803 3.6 43.0 1.0
NE2 A:GLN478 3.9 34.8 1.0
C13 A:KL7803 4.1 35.2 1.0
O A:HOH949 4.2 46.3 1.0
CG2 A:VAL567 4.2 34.4 1.0
N20 A:KL7803 4.4 85.0 1.0
CGA A:HEM801 4.5 55.4 1.0
O A:HOH1040 4.5 50.2 1.0
F12 A:KL7803 4.7 36.6 1.0
O A:HOH968 4.7 58.6 1.0
O A:HOH1009 4.8 65.5 1.0
CBA A:HEM801 4.8 62.3 1.0
C06 A:KL7803 4.9 43.3 1.0
CD A:GLN478 5.0 50.1 1.0
C21 A:KL7803 5.0 84.7 1.0

Fluorine binding site 3 out of 4 in 6ngt

Go back to Fluorine Binding Sites List in 6ngt
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:F803

b:40.9
occ:1.00
 F12 B:KL7803 0.0 40.9 1.0
C12 B:KL7803 1.4 39.1 1.0
C11 B:KL7803 2.4 37.8 1.0
C13 B:KL7803 2.4 40.0 1.0
C09 B:KL7803 2.9 40.9 1.0
C06 B:KL7803 2.9 38.7 1.0
C05 B:KL7803 2.9 36.6 1.0
C1A B:HEM801 3.2 37.4 1.0
CHA B:HEM801 3.3 28.4 1.0
N01 B:KL7803 3.3 31.9 1.0
ND B:HEM801 3.4 25.0 1.0
C04 B:KL7803 3.4 31.2 1.0
C08 B:KL7803 3.4 37.9 1.0
C4D B:HEM801 3.4 33.8 1.0
NA B:HEM801 3.5 32.1 1.0
C16 B:KL7803 3.6 39.0 1.0
C14 B:KL7803 3.7 48.5 1.0
CBA B:HEM801 3.7 44.5 1.0
C02 B:KL7803 3.7 31.2 1.0
C03 B:KL7803 3.8 29.2 1.0
C2A B:HEM801 3.8 41.1 1.0
FE B:HEM801 3.9 32.2 1.0
C4A B:HEM801 4.1 30.5 1.0
C15 B:KL7803 4.2 53.4 1.0
C1D B:HEM801 4.2 34.5 1.0
CG2 B:VAL567 4.2 31.8 1.0
C07 B:KL7803 4.2 34.9 1.0
C3A B:HEM801 4.3 34.1 1.0
C3D B:HEM801 4.3 37.2 1.0
CAA B:HEM801 4.5 41.5 1.0
NB B:HEM801 4.6 32.1 1.0
NC B:HEM801 4.7 30.4 1.0
N02 B:KL7803 4.7 24.3 1.0
F16 B:KL7803 4.7 45.0 1.0
C2D B:HEM801 4.8 36.5 1.0
OE1 B:GLU592 4.8 34.1 1.0
CGA B:HEM801 4.9 49.8 1.0
CHD B:HEM801 5.0 34.0 1.0
CE1 B:PHE584 5.0 27.4 1.0

Fluorine binding site 4 out of 4 in 6ngt

Go back to Fluorine Binding Sites List in 6ngt
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:F803

b:45.0
occ:1.00
 F16 B:KL7803 0.0 45.0 1.0
C16 B:KL7803 1.3 39.0 1.0
C15 B:KL7803 2.4 53.4 1.0
C11 B:KL7803 2.4 37.8 1.0
C17 B:KL7803 2.8 69.3 1.0
C09 B:KL7803 2.8 40.9 1.0
C18 B:KL7803 3.2 78.3 1.0
O2A B:HEM801 3.4 54.0 1.0
O B:HOH965 3.5 33.6 1.0
C08 B:KL7803 3.6 37.9 1.0
C19 B:KL7803 3.6 80.4 1.0
C14 B:KL7803 3.6 48.5 1.0
C12 B:KL7803 3.6 39.1 1.0
NE2 B:GLN478 3.7 41.3 1.0
O B:HOH1073 4.1 53.4 1.0
C13 B:KL7803 4.1 40.0 1.0
CG2 B:VAL567 4.2 31.8 1.0
O B:HOH1012 4.2 40.2 1.0
CGA B:HEM801 4.5 49.8 1.0
O B:HOH927 4.6 54.6 1.0
N20 B:KL7803 4.7 81.1 1.0
CBA B:HEM801 4.7 44.5 1.0
F12 B:KL7803 4.7 40.9 1.0
O B:HOH1001 4.8 61.8 1.0
CD B:GLN478 4.8 44.3 1.0
C06 B:KL7803 4.9 38.7 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: Thu Aug 1 22:54:05 2024

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