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

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3-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-(5-(3-(Dimethylamino)Propyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngs 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) 48.82 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.555, 109.975, 163.425, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22

Other elements in 6ngs:

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

Fluorine binding site 1 out of 4 in 6ngs

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

b:0.5
occ:1.00
 F15 A:KL1803 0.0 0.5 1.0
C15 A:KL1803 1.3 0.2 1.0
C16 A:KL1803 2.4 0.2 1.0
C14 A:KL1803 2.4 0.6 1.0
F16 A:KL1803 2.7 0.3 1.0
SD A:MET570 2.8 48.8 1.0
CBD A:HEM801 2.9 49.6 1.0
CG1 A:VAL567 3.2 35.7 1.0
O2D A:HEM801 3.4 55.4 1.0
CGD A:HEM801 3.6 54.0 1.0
C11 A:KL1803 3.6 82.5 1.0
C13 A:KL1803 3.6 93.5 1.0
CG A:MET570 3.7 49.9 1.0
CG2 A:VAL567 3.7 29.0 1.0
CB A:VAL567 3.9 32.3 1.0
CZ A:PHE584 3.9 27.1 1.0
CAD A:HEM801 4.1 35.8 1.0
C12 A:KL1803 4.1 86.7 1.0
C3D A:HEM801 4.1 31.6 1.0
CE A:MET570 4.1 52.0 1.0
C2D A:HEM801 4.2 30.0 1.0
CMD A:HEM801 4.3 24.5 1.0
CE1 A:PHE584 4.6 29.1 1.0
O1D A:HEM801 4.8 51.9 1.0
C4D A:HEM801 4.8 34.0 1.0
C09 A:KL1803 4.8 65.6 1.0
CE2 A:PHE584 4.8 34.6 1.0
C17 A:KL1803 4.9 93.5 1.0
CB A:MET570 4.9 37.5 1.0
C1D A:HEM801 5.0 35.7 1.0

Fluorine binding site 2 out of 4 in 6ngs

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

b:0.3
occ:1.00
 F16 A:KL1803 0.0 0.3 1.0
C16 A:KL1803 1.3 0.2 1.0
C11 A:KL1803 2.3 82.5 1.0
C15 A:KL1803 2.4 0.2 1.0
C09 A:KL1803 2.7 65.6 1.0
F15 A:KL1803 2.7 0.5 1.0
C4D A:HEM801 3.1 34.0 1.0
CG2 A:VAL567 3.3 29.0 1.0
C3D A:HEM801 3.3 31.6 1.0
ND A:HEM801 3.4 27.1 1.0
C05 A:KL1803 3.4 37.7 1.0
CHA A:HEM801 3.5 28.8 1.0
C08 A:KL1803 3.6 59.1 1.0
C12 A:KL1803 3.6 86.7 1.0
C14 A:KL1803 3.6 0.6 1.0
C2D A:HEM801 3.6 30.0 1.0
C1D A:HEM801 3.7 35.7 1.0
CBD A:HEM801 3.7 49.6 1.0
C06 A:KL1803 3.8 48.6 1.0
CAD A:HEM801 4.0 35.8 1.0
CE1 A:PHE584 4.0 29.1 1.0
C13 A:KL1803 4.1 93.5 1.0
C1A A:HEM801 4.2 33.7 1.0
CB A:VAL567 4.2 32.3 1.0
CZ A:PHE584 4.2 27.1 1.0
C04 A:KL1803 4.4 33.1 1.0
CG1 A:VAL567 4.5 35.7 1.0
CHD A:HEM801 4.6 30.9 1.0
NA A:HEM801 4.6 36.7 1.0
CMD A:HEM801 4.6 24.5 1.0
O2D A:HEM801 4.6 55.4 1.0
CGD A:HEM801 4.7 54.0 1.0
CBA A:HEM801 4.7 60.2 1.0
FE A:HEM801 4.7 30.8 1.0
C07 A:KL1803 4.8 30.9 1.0
N01 A:KL1803 4.8 37.1 1.0

Fluorine binding site 3 out of 4 in 6ngs

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

b:0.5
occ:1.00
 F15 B:KL1803 0.0 0.5 1.0
C15 B:KL1803 1.3 0.6 1.0
C14 B:KL1803 2.4 0.9 1.0
C16 B:KL1803 2.4 0.8 1.0
SD B:MET570 2.5 46.9 1.0
F16 B:KL1803 2.7 0.6 1.0
CBD B:HEM801 3.2 35.4 1.0
CG1 B:VAL567 3.3 27.2 1.0
O2D B:HEM801 3.5 60.6 1.0
CGD B:HEM801 3.6 51.1 1.0
CG B:MET570 3.6 34.3 1.0
C11 B:KL1803 3.6 95.1 1.0
C13 B:KL1803 3.6 0.1 1.0
CZ B:PHE584 3.7 28.5 1.0
CG2 B:VAL567 3.9 29.5 1.0
CAD B:HEM801 3.9 32.4 1.0
C3D B:HEM801 4.0 33.5 1.0
CB B:VAL567 4.0 29.8 1.0
CE B:MET570 4.0 35.1 1.0
C2D B:HEM801 4.1 33.0 1.0
C12 B:KL1803 4.1 0.6 1.0
CMD B:HEM801 4.2 27.2 1.0
CE1 B:PHE584 4.4 29.9 1.0
O1D B:HEM801 4.5 44.8 1.0
CB B:MET570 4.7 30.2 1.0
CE2 B:PHE584 4.7 29.9 1.0
C4D B:HEM801 4.8 29.3 1.0
C09 B:KL1803 4.8 71.1 1.0
C17 B:KL1803 4.9 0.5 1.0
C1D B:HEM801 4.9 26.5 1.0

Fluorine binding site 4 out of 4 in 6ngs

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

b:0.6
occ:1.00
 F16 B:KL1803 0.0 0.6 1.0
C16 B:KL1803 1.3 0.8 1.0
C11 B:KL1803 2.4 95.1 1.0
C15 B:KL1803 2.4 0.6 1.0
C09 B:KL1803 2.7 71.1 1.0
F15 B:KL1803 2.7 0.5 1.0
C4D B:HEM801 3.0 29.3 1.0
C3D B:HEM801 3.2 33.5 1.0
ND B:HEM801 3.3 24.5 1.0
CG2 B:VAL567 3.3 29.5 1.0
CBD B:HEM801 3.4 35.4 1.0
CHA B:HEM801 3.5 31.8 1.0
C2D B:HEM801 3.5 33.0 1.0
C05 B:KL1803 3.5 41.5 1.0
C1D B:HEM801 3.6 26.5 1.0
C12 B:KL1803 3.6 0.6 1.0
C14 B:KL1803 3.6 0.9 1.0
C08 B:KL1803 3.7 54.2 1.0
CE1 B:PHE584 3.9 29.9 1.0
C06 B:KL1803 3.9 43.2 1.0
CAD B:HEM801 4.0 32.4 1.0
C13 B:KL1803 4.1 0.1 1.0
CZ B:PHE584 4.1 28.5 1.0
C1A B:HEM801 4.2 37.6 1.0
CB B:VAL567 4.2 29.8 1.0
CHD B:HEM801 4.4 29.8 1.0
C04 B:KL1803 4.4 31.8 1.0
CMD B:HEM801 4.5 27.2 1.0
CG1 B:VAL567 4.5 27.2 1.0
CGD B:HEM801 4.6 51.1 1.0
FE B:HEM801 4.6 29.4 1.0
NA B:HEM801 4.7 32.2 1.0
O2D B:HEM801 4.7 60.6 1.0
C07 B:KL1803 4.8 34.2 1.0
C4C B:HEM801 4.9 29.1 1.0
N01 B:KL1803 5.0 28.7 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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