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Fluorine in PDB 6ngv: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6-Trifluorophenethyl)-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)-2,5,6-Trifluorophenethyl)-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)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngv 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) 48.89 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.425, 109.990, 163.750, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22.3

Other elements in 6ngv:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6-Trifluorophenethyl)-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)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 6ngv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 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)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6ngv

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

b:53.4
occ:1.00
 F12 A:KMM803 0.0 53.4 1.0
C12 A:KMM803 1.3 36.8 1.0
C11 A:KMM803 2.4 35.6 1.0
C13 A:KMM803 2.4 31.1 1.0
C17 A:KMM803 2.8 38.6 1.0
C09 A:KMM803 2.8 38.1 1.0
O2A A:HEM801 3.1 39.8 1.0
C18 A:KMM803 3.4 47.5 1.0
C08 A:KMM803 3.6 47.7 1.0
C16 A:KMM803 3.6 39.1 1.0
C14 A:KMM803 3.6 40.9 1.0
O A:HOH1032 3.9 63.4 1.0
NE2 A:GLN478 3.9 35.1 1.0
O A:HOH1009 3.9 54.3 1.0
C15 A:KMM803 4.1 43.5 1.0
O A:HOH920 4.2 47.7 1.0
CGA A:HEM801 4.2 50.8 1.0
C19 A:KMM803 4.3 57.9 1.0
O A:HOH1060 4.4 55.2 1.0
CBA A:HEM801 4.6 50.9 1.0
F16 A:KMM803 4.7 45.3 1.0
CG2 A:VAL567 4.8 30.0 1.0
O A:HOH1054 4.9 66.8 1.0
O A:HOH1058 4.9 54.3 1.0
CD A:GLN478 5.0 48.5 1.0

Fluorine binding site 2 out of 6 in 6ngv

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

b:45.8
occ:1.00
 F15 A:KMM803 0.0 45.8 1.0
C15 A:KMM803 1.3 43.5 1.0
C16 A:KMM803 2.4 39.1 1.0
C14 A:KMM803 2.4 40.9 1.0
F16 A:KMM803 2.7 45.3 1.0
C3D A:HEM801 3.0 38.0 1.0
CBD A:HEM801 3.1 42.6 1.0
C2D A:HEM801 3.2 34.5 1.0
C4D A:HEM801 3.4 38.5 1.0
CAD A:HEM801 3.5 29.4 1.0
C11 A:KMM803 3.6 35.6 1.0
C13 A:KMM803 3.6 31.1 1.0
C1D A:HEM801 3.7 37.1 1.0
ND A:HEM801 3.8 31.6 1.0
SD A:MET570 3.8 44.9 1.0
CZ A:PHE584 3.8 27.3 1.0
CMD A:HEM801 3.9 33.0 1.0
CG2 A:VAL567 3.9 30.0 1.0
CHA A:HEM801 4.0 33.1 1.0
CE1 A:PHE584 4.0 27.3 1.0
C12 A:KMM803 4.1 36.8 1.0
CG1 A:VAL567 4.2 38.4 1.0
CB A:VAL567 4.4 30.9 1.0
CGD A:HEM801 4.5 46.8 1.0
CHD A:HEM801 4.6 34.5 1.0
C09 A:KMM803 4.9 38.1 1.0
C17 A:KMM803 4.9 38.6 1.0
C1A A:HEM801 4.9 32.6 1.0

Fluorine binding site 3 out of 6 in 6ngv

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

b:45.3
occ:1.00
 F16 A:KMM803 0.0 45.3 1.0
C16 A:KMM803 1.3 39.1 1.0
C11 A:KMM803 2.4 35.6 1.0
C15 A:KMM803 2.4 43.5 1.0
F15 A:KMM803 2.7 45.8 1.0
C09 A:KMM803 2.8 38.1 1.0
C05 A:KMM803 2.9 42.4 1.0
C06 A:KMM803 2.9 46.6 1.0
C08 A:KMM803 3.1 47.7 1.0
C4D A:HEM801 3.3 38.5 1.0
CHA A:HEM801 3.3 33.1 1.0
ND A:HEM801 3.4 31.6 1.0
C1A A:HEM801 3.5 32.6 1.0
C12 A:KMM803 3.6 36.8 1.0
C04 A:KMM803 3.6 37.7 1.0
N01 A:KMM803 3.6 41.5 1.0
C14 A:KMM803 3.6 40.9 1.0
CG2 A:VAL567 3.8 30.0 1.0
NA A:HEM801 3.9 32.0 1.0
CBA A:HEM801 3.9 50.9 1.0
C3D A:HEM801 4.1 38.0 1.0
C13 A:KMM803 4.1 31.1 1.0
C1D A:HEM801 4.2 37.1 1.0
C2A A:HEM801 4.2 44.7 1.0
C02 A:KMM803 4.2 38.1 1.0
C03 A:KMM803 4.2 37.3 1.0
FE A:HEM801 4.3 30.7 1.0
C07 A:KMM803 4.4 32.3 1.0
C2D A:HEM801 4.6 34.5 1.0
C4A A:HEM801 4.6 37.2 1.0
F12 A:KMM803 4.7 53.4 1.0
CE1 A:PHE584 4.7 27.3 1.0
CAA A:HEM801 4.8 49.6 1.0
C3A A:HEM801 4.8 40.5 1.0
CAD A:HEM801 4.9 29.4 1.0
CB A:VAL567 4.9 30.9 1.0
NC A:HEM801 4.9 25.1 1.0
O2A A:HEM801 5.0 39.8 1.0
CHD A:HEM801 5.0 34.5 1.0

Fluorine binding site 4 out of 6 in 6ngv

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

b:48.1
occ:1.00
 F12 B:KMM803 0.0 48.1 1.0
C12 B:KMM803 1.3 42.1 1.0
C13 B:KMM803 2.3 42.8 1.0
C11 B:KMM803 2.4 44.9 1.0
C17 B:KMM803 2.8 46.4 1.0
O B:HOH1093 2.8 59.2 1.0
C09 B:KMM803 2.8 45.3 1.0
O2A B:HEM801 3.1 46.0 1.0
C18 B:KMM803 3.2 43.6 1.0
O B:HOH1009 3.5 38.3 1.0
C14 B:KMM803 3.6 47.5 1.0
C16 B:KMM803 3.6 43.3 1.0
C08 B:KMM803 3.6 38.2 1.0
O B:HOH1074 3.8 53.6 1.0
O B:HOH1111 3.9 46.9 1.0
NE2 B:GLN478 4.0 41.9 1.0
C19 B:KMM803 4.1 49.5 1.0
O B:HOH1043 4.1 51.8 1.0
C15 B:KMM803 4.1 47.2 1.0
CGA B:HEM801 4.2 49.8 1.0
O B:HOH921 4.2 39.2 1.0
O B:HOH999 4.5 36.9 1.0
CBA B:HEM801 4.6 45.0 1.0
CG2 B:VAL567 4.7 36.8 1.0
F16 B:KMM803 4.7 44.2 1.0

Fluorine binding site 5 out of 6 in 6ngv

Go back to Fluorine Binding Sites List in 6ngv
Fluorine binding site 5 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:45.1
occ:1.00
 F15 B:KMM803 0.0 45.1 1.0
C15 B:KMM803 1.3 47.2 1.0
C16 B:KMM803 2.4 43.3 1.0
C14 B:KMM803 2.4 47.5 1.0
F16 B:KMM803 2.7 44.2 1.0
C3D B:HEM801 3.0 33.6 1.0
C2D B:HEM801 3.1 35.6 1.0
CBD B:HEM801 3.2 32.1 1.0
C4D B:HEM801 3.3 28.6 1.0
C1D B:HEM801 3.5 34.0 1.0
CAD B:HEM801 3.6 30.6 1.0
ND B:HEM801 3.6 27.7 1.0
C11 B:KMM803 3.6 44.9 1.0
C13 B:KMM803 3.6 42.8 1.0
CZ B:PHE584 3.7 30.5 1.0
CG2 B:VAL567 3.8 36.8 1.0
CE1 B:PHE584 3.8 27.0 1.0
CMD B:HEM801 3.8 28.5 1.0
SD B:MET570 3.9 43.8 1.0
CHA B:HEM801 3.9 29.6 1.0
C12 B:KMM803 4.1 42.1 1.0
CB B:VAL567 4.3 33.6 1.0
CHD B:HEM801 4.3 37.4 1.0
CG1 B:VAL567 4.3 33.3 1.0
CGD B:HEM801 4.6 44.5 1.0
C1A B:HEM801 4.9 37.5 1.0
C09 B:KMM803 4.9 45.3 1.0
C05 B:KMM803 4.9 32.5 1.0
C17 B:KMM803 4.9 46.4 1.0

Fluorine binding site 6 out of 6 in 6ngv

Go back to Fluorine Binding Sites List in 6ngv
Fluorine binding site 6 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6-Trifluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:44.2
occ:1.00
 F16 B:KMM803 0.0 44.2 1.0
C16 B:KMM803 1.3 43.3 1.0
C15 B:KMM803 2.4 47.2 1.0
C11 B:KMM803 2.4 44.9 1.0
F15 B:KMM803 2.7 45.1 1.0
C09 B:KMM803 2.8 45.3 1.0
C05 B:KMM803 2.9 32.5 1.0
C06 B:KMM803 2.9 37.4 1.0
C08 B:KMM803 3.2 38.2 1.0
C4D B:HEM801 3.4 28.6 1.0
CHA B:HEM801 3.4 29.6 1.0
ND B:HEM801 3.4 27.7 1.0
C1A B:HEM801 3.5 37.5 1.0
C04 B:KMM803 3.5 31.4 1.0
N01 B:KMM803 3.6 32.6 1.0
C12 B:KMM803 3.6 42.1 1.0
C14 B:KMM803 3.6 47.5 1.0
NA B:HEM801 3.8 32.2 1.0
CG2 B:VAL567 3.9 36.8 1.0
CBA B:HEM801 4.0 45.0 1.0
FE B:HEM801 4.1 31.1 1.0
C03 B:KMM803 4.1 26.6 1.0
C02 B:KMM803 4.1 30.9 1.0
C13 B:KMM803 4.1 42.8 1.0
C2A B:HEM801 4.2 37.3 1.0
C3D B:HEM801 4.2 33.6 1.0
C1D B:HEM801 4.2 34.0 1.0
C07 B:KMM803 4.3 37.8 1.0
C4A B:HEM801 4.5 32.7 1.0
C2D B:HEM801 4.6 35.6 1.0
C3A B:HEM801 4.7 29.9 1.0
F12 B:KMM803 4.7 48.1 1.0
CE1 B:PHE584 4.8 27.0 1.0
CAA B:HEM801 4.8 41.7 1.0
NC B:HEM801 4.8 27.1 1.0
NB B:HEM801 5.0 27.9 1.0
CHD B:HEM801 5.0 37.4 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: Thu Aug 1 22:54:05 2024

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