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Fluorine in PDB 6nh0: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-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 (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh0 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) 49.53 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.935, 111.275, 164.505, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 22.5

Other elements in 6nh0:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-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 (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh0). 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 (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh0:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6nh0

Go back to Fluorine Binding Sites List in 6nh0
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-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 (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.2
occ:1.00
 F12 A:KND803 0.0 0.2 1.0
C12 A:KND803 1.3 0.5 1.0
C11 A:KND803 2.4 92.9 1.0
C13 A:KND803 2.4 0.6 1.0
F13 A:KND803 2.7 0.2 1.0
C09 A:KND803 2.7 77.7 1.0
C05 A:KND803 3.0 46.7 1.0
C4D A:HEM801 3.1 34.4 1.0
C06 A:KND803 3.1 54.4 1.0
C08 A:KND803 3.1 63.7 1.0
ND A:HEM801 3.2 27.2 1.0
CHA A:HEM801 3.3 27.3 1.0
CG2 A:VAL567 3.6 31.1 1.0
C16 A:KND803 3.6 98.3 1.0
C14 A:KND803 3.6 0.4 1.0
C1A A:HEM801 3.7 34.6 1.0
C3D A:HEM801 3.7 35.7 1.0
C04 A:KND803 3.8 37.6 1.0
C1D A:HEM801 3.8 35.4 1.0
N01 A:KND803 4.0 37.5 1.0
NA A:HEM801 4.0 34.4 1.0
C2D A:HEM801 4.1 32.5 1.0
C15 A:KND803 4.1 0.1 1.0
FE A:HEM801 4.2 30.6 1.0
CBA A:HEM801 4.3 64.8 1.0
CAD A:HEM801 4.5 35.6 1.0
CBD A:HEM801 4.5 51.5 1.0
C07 A:KND803 4.5 37.0 1.0
CE1 A:PHE584 4.5 29.7 1.0
C2A A:HEM801 4.5 40.5 1.0
C03 A:KND803 4.6 34.7 1.0
C02 A:KND803 4.7 36.9 1.0
CHD A:HEM801 4.7 39.0 1.0
CB A:VAL567 4.7 30.5 1.0
NC A:HEM801 4.8 26.7 1.0
C4A A:HEM801 4.9 34.1 1.0

Fluorine binding site 2 out of 4 in 6nh0

Go back to Fluorine Binding Sites List in 6nh0
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-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 (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.2
occ:1.00
 F13 A:KND803 0.0 0.2 1.0
C13 A:KND803 1.3 0.6 1.0
C12 A:KND803 2.3 0.5 1.0
C14 A:KND803 2.4 0.4 1.0
F12 A:KND803 2.7 0.2 1.0
CBD A:HEM801 2.9 51.5 1.0
C3D A:HEM801 3.3 35.7 1.0
C2D A:HEM801 3.3 32.5 1.0
SD A:MET570 3.5 54.1 1.0
CZ A:PHE584 3.6 30.1 1.0
C11 A:KND803 3.6 92.9 1.0
C15 A:KND803 3.6 0.1 1.0
CAD A:HEM801 3.6 35.6 1.0
CG2 A:VAL567 3.7 31.1 1.0
CMD A:HEM801 3.7 24.6 1.0
CG1 A:VAL567 3.8 42.7 1.0
C4D A:HEM801 3.8 34.4 1.0
CE1 A:PHE584 3.9 29.7 1.0
C1D A:HEM801 3.9 35.4 1.0
CGD A:HEM801 3.9 58.5 1.0
O2D A:HEM801 4.0 65.1 1.0
CB A:VAL567 4.0 30.5 1.0
C16 A:KND803 4.1 98.3 1.0
ND A:HEM801 4.2 27.2 1.0
CHA A:HEM801 4.6 27.3 1.0
CG A:MET570 4.6 49.3 1.0
CHD A:HEM801 4.7 39.0 1.0
CE2 A:PHE584 4.8 35.2 1.0
C09 A:KND803 4.8 77.7 1.0
C17 A:KND803 4.9 0.2 1.0
CE A:MET570 4.9 61.4 1.0

Fluorine binding site 3 out of 4 in 6nh0

Go back to Fluorine Binding Sites List in 6nh0
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-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 (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:0.5
occ:1.00
 F12 B:KND803 0.0 0.5 1.0
C12 B:KND803 1.3 0.0 1.0
C11 B:KND803 2.4 0.2 1.0
C13 B:KND803 2.4 0.5 1.0
F13 B:KND803 2.7 0.3 1.0
C09 B:KND803 2.8 92.3 1.0
C05 B:KND803 3.0 44.9 1.0
C08 B:KND803 3.1 73.4 1.0
C06 B:KND803 3.2 56.2 1.0
C4D B:HEM801 3.3 28.0 1.0
CHA B:HEM801 3.4 28.2 1.0
CG2 B:VAL567 3.5 28.0 1.0
ND B:HEM801 3.5 22.7 1.0
C16 B:KND803 3.6 0.9 1.0
C14 B:KND803 3.6 0.8 1.0
C1A B:HEM801 3.7 33.1 1.0
C3D B:HEM801 3.9 33.7 1.0
C04 B:KND803 3.9 31.1 1.0
CBD B:HEM801 4.0 38.6 1.0
N01 B:KND803 4.1 36.3 1.0
C1D B:HEM801 4.1 31.1 1.0
CBA B:HEM801 4.1 56.1 1.0
C15 B:KND803 4.1 0.6 1.0
NA B:HEM801 4.1 28.1 1.0
C2D B:HEM801 4.3 33.3 1.0
C2A B:HEM801 4.5 42.3 1.0
FE B:HEM801 4.5 30.1 1.0
C07 B:KND803 4.5 28.8 1.0
CAD B:HEM801 4.6 36.4 1.0
CB B:VAL567 4.6 32.6 1.0
CE1 B:PHE584 4.7 25.9 1.0
C03 B:KND803 4.7 30.4 1.0
C02 B:KND803 4.8 35.1 1.0
O2A B:HEM801 4.9 49.0 1.0
CHD B:HEM801 4.9 34.5 1.0
C4A B:HEM801 5.0 31.2 1.0

Fluorine binding site 4 out of 4 in 6nh0

Go back to Fluorine Binding Sites List in 6nh0
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-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 (S)-6-(2,3-Difluoro-5-(2-(4-Methylmorpholin-3-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:0.3
occ:1.00
 F13 B:KND803 0.0 0.3 1.0
C13 B:KND803 1.3 0.5 1.0
C12 B:KND803 2.4 0.0 1.0
C14 B:KND803 2.4 0.8 1.0
F12 B:KND803 2.7 0.5 1.0
CBD B:HEM801 2.9 38.6 1.0
SD B:MET570 3.4 46.5 1.0
O2D B:HEM801 3.5 54.4 1.0
C3D B:HEM801 3.6 33.7 1.0
CG2 B:VAL567 3.6 28.0 1.0
C11 B:KND803 3.6 0.2 1.0
CGD B:HEM801 3.6 50.7 1.0
C15 B:KND803 3.6 0.6 1.0
CAD B:HEM801 3.7 36.4 1.0
CG1 B:VAL567 3.7 30.0 1.0
C2D B:HEM801 3.8 33.3 1.0
CZ B:PHE584 4.0 28.4 1.0
CB B:VAL567 4.1 32.6 1.0
C4D B:HEM801 4.1 28.0 1.0
C16 B:KND803 4.1 0.9 1.0
CMD B:HEM801 4.2 26.6 1.0
CE1 B:PHE584 4.4 25.9 1.0
C1D B:HEM801 4.4 31.1 1.0
ND B:HEM801 4.6 22.7 1.0
CG B:MET570 4.6 30.9 1.0
CHA B:HEM801 4.7 28.2 1.0
CE B:MET570 4.7 31.2 1.0
O1D B:HEM801 4.8 46.3 1.0
C09 B:KND803 4.8 92.3 1.0
C17 B:KND803 4.9 0.8 1.0
O B:HOH1017 5.0 67.1 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 22:57:19 2024

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