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Fluorine in PDB 6ngu: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5-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)-2,5-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)-2,5-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)-2,5-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngu 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) 66.17 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.890, 111.720, 164.230, 90.00, 90.00, 90.00
R / Rfree (%) 21.5 / 26.1

Other elements in 6ngu:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5-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)-2,5-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 6ngu). 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)-2,5-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ngu

Go back to Fluorine Binding Sites List in 6ngu
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)-2,5-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)-2,5-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:88.4
occ:1.00
 F12 A:KMJ803 0.0 88.4 1.0
C12 A:KMJ803 1.4 76.3 1.0
C11 A:KMJ803 2.4 69.2 1.0
C13 A:KMJ803 2.4 75.0 1.0
C09 A:KMJ803 2.8 64.7 1.0
C17 A:KMJ803 2.9 80.0 1.0
C18 A:KMJ803 3.0 87.2 1.0
O A:HOH1011 3.2 71.2 1.0
O2A A:HEM801 3.2 76.6 1.0
C08 A:KMJ803 3.5 59.1 1.0
C16 A:KMJ803 3.6 70.6 1.0
C14 A:KMJ803 3.7 74.5 1.0
O A:HOH926 4.1 59.1 1.0
C15 A:KMJ803 4.1 74.3 1.0
NE2 A:GLN478 4.1 53.9 1.0
CGA A:HEM801 4.3 76.8 1.0
C19 A:KMJ803 4.4 92.2 1.0
CBA A:HEM801 4.6 77.3 1.0
CG2 A:VAL567 4.9 33.7 1.0
C21 A:KMJ803 4.9 91.8 1.0
C06 A:KMJ803 4.9 62.3 1.0

Fluorine binding site 2 out of 4 in 6ngu

Go back to Fluorine Binding Sites List in 6ngu
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)-2,5-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)-2,5-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:78.1
occ:1.00
 F15 A:KMJ803 0.0 78.1 1.0
C15 A:KMJ803 1.3 74.3 1.0
C16 A:KMJ803 2.3 70.6 1.0
C14 A:KMJ803 2.4 74.5 1.0
CBD A:HEM801 2.9 49.6 1.0
C3D A:HEM801 3.2 42.9 1.0
C2D A:HEM801 3.3 34.7 1.0
CAD A:HEM801 3.5 47.2 1.0
SD A:MET570 3.5 55.9 1.0
C11 A:KMJ803 3.6 69.2 1.0
C4D A:HEM801 3.6 40.5 1.0
C13 A:KMJ803 3.6 75.0 1.0
CZ A:PHE584 3.8 31.9 1.0
CG2 A:VAL567 3.8 33.7 1.0
CMD A:HEM801 3.9 30.8 1.0
C1D A:HEM801 3.9 36.5 1.0
CG1 A:VAL567 4.0 37.5 1.0
ND A:HEM801 4.0 29.6 1.0
C12 A:KMJ803 4.1 76.3 1.0
CE1 A:PHE584 4.1 35.2 1.0
CGD A:HEM801 4.2 59.7 1.0
CB A:VAL567 4.2 33.7 1.0
CHA A:HEM801 4.3 34.9 1.0
O2D A:HEM801 4.4 67.3 1.0
CG A:MET570 4.7 56.2 1.0
CHD A:HEM801 4.7 43.0 1.0
C09 A:KMJ803 4.8 64.7 1.0
C17 A:KMJ803 4.9 80.0 1.0
CE A:MET570 5.0 57.1 1.0

Fluorine binding site 3 out of 4 in 6ngu

Go back to Fluorine Binding Sites List in 6ngu
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)-2,5-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)-2,5-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:72.1
occ:1.00
 F12 B:KMJ803 0.0 72.1 1.0
C12 B:KMJ803 1.3 69.4 1.0
C13 B:KMJ803 2.4 81.2 1.0
C11 B:KMJ803 2.4 61.2 1.0
C17 B:KMJ803 2.8 91.4 1.0
C09 B:KMJ803 2.9 62.9 1.0
C18 B:KMJ803 3.2 95.3 1.0
C08 B:KMJ803 3.5 59.4 1.0
O2A B:HEM801 3.5 79.7 1.0
O B:HOH969 3.6 62.5 1.0
C14 B:KMJ803 3.6 76.3 1.0
C16 B:KMJ803 3.6 65.0 1.0
O B:HOH1039 3.7 72.4 1.0
NE2 B:GLN478 3.8 54.8 1.0
O B:HOH908 3.8 48.6 1.0
C15 B:KMJ803 4.1 73.8 1.0
CGA B:HEM801 4.4 74.2 1.0
C19 B:KMJ803 4.7 96.5 1.0
O B:HOH1012 4.7 55.9 1.0
CBA B:HEM801 4.7 67.0 1.0
CG2 B:VAL567 4.8 36.3 1.0
C06 B:KMJ803 4.9 60.5 1.0

Fluorine binding site 4 out of 4 in 6ngu

Go back to Fluorine Binding Sites List in 6ngu
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)-2,5-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)-2,5-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:72.3
occ:1.00
 F15 B:KMJ803 0.0 72.3 1.0
C15 B:KMJ803 1.4 73.8 1.0
C14 B:KMJ803 2.4 76.3 1.0
C16 B:KMJ803 2.4 65.0 1.0
CBD B:HEM801 3.0 38.8 1.0
C3D B:HEM801 3.3 37.8 1.0
SD B:MET570 3.3 50.9 1.0
C2D B:HEM801 3.5 33.0 1.0
CAD B:HEM801 3.5 32.7 1.0
C13 B:KMJ803 3.6 81.2 1.0
C11 B:KMJ803 3.7 61.2 1.0
CZ B:PHE584 3.7 35.5 1.0
CG2 B:VAL567 3.8 36.3 1.0
C4D B:HEM801 3.8 38.5 1.0
CG1 B:VAL567 3.9 26.7 1.0
CMD B:HEM801 3.9 27.0 1.0
CGD B:HEM801 3.9 63.4 1.0
CE1 B:PHE584 4.0 34.9 1.0
C1D B:HEM801 4.1 36.2 1.0
O2D B:HEM801 4.1 72.6 1.0
C12 B:KMJ803 4.1 69.4 1.0
CB B:VAL567 4.2 30.9 1.0
ND B:HEM801 4.3 29.2 1.0
CHA B:HEM801 4.5 34.9 1.0
CE B:MET570 4.6 39.2 1.0
CG B:MET570 4.6 35.3 1.0
CHD B:HEM801 4.9 37.6 1.0
O1D B:HEM801 4.9 58.0 1.0
C09 B:KMJ803 4.9 62.9 1.0
C17 B:KMJ803 4.9 91.4 1.0
CE2 B:PHE584 4.9 36.8 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 13:34:38 2025

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