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Fluorine in PDB 6ngr: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngr 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) 49.46 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.862, 111.695, 164.508, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 24.1

Other elements in 6ngr:

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

Fluorine binding site 1 out of 4 in 6ngr

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

b:82.0
occ:1.00
 F13 A:KLD803 0.0 82.0 1.0
C13 A:KLD803 1.3 72.7 1.0
C12 A:KLD803 2.4 69.5 1.0
C14 A:KLD803 2.4 75.7 1.0
CBD A:HEM801 3.1 48.8 1.0
SD A:MET570 3.1 62.4 1.0
C3D A:HEM801 3.2 45.5 1.0
C2D A:HEM801 3.2 48.0 1.0
CZ A:PHE584 3.5 35.8 1.0
CMD A:HEM801 3.6 44.7 1.0
C11 A:KLD803 3.6 67.9 1.0
CAD A:HEM801 3.6 44.8 1.0
C15 A:KLD803 3.6 80.0 1.0
C1D A:HEM801 3.8 48.4 1.0
C4D A:HEM801 3.8 47.6 1.0
CG1 A:VAL567 3.9 49.3 1.0
CE1 A:PHE584 4.0 50.3 1.0
CG2 A:VAL567 4.0 50.6 1.0
ND A:HEM801 4.1 40.9 1.0
C16 A:KLD803 4.1 74.7 1.0
CB A:VAL567 4.3 46.4 1.0
CG A:MET570 4.4 61.2 1.0
CGD A:HEM801 4.5 56.2 1.0
CE A:MET570 4.5 66.4 1.0
CHD A:HEM801 4.5 40.4 1.0
CHA A:HEM801 4.6 37.6 1.0
CE2 A:PHE584 4.7 51.4 1.0
C09 A:KLD803 4.8 61.2 1.0
C17 A:KLD803 4.9 91.1 1.0

Fluorine binding site 2 out of 4 in 6ngr

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

b:0.3
occ:1.00
 F23 A:KLD803 0.0 0.3 1.0
C23 A:KLD803 1.4 0.0 1.0
C24 A:KLD803 2.4 0.1 1.0
C22 A:KLD803 2.4 0.6 1.0
N21 A:KLD803 3.4 0.0 1.0
C25 A:KLD803 3.4 0.0 1.0
SD A:MET336 4.0 0.4 1.0
OH A:TYR706 4.1 90.9 1.0
C18 A:KLD803 4.2 0.7 1.0
CG A:MET336 4.3 91.3 1.0
CZ A:TYR706 4.3 90.5 1.0
CD2 A:LEU337 4.4 81.7 1.0
O A:HOH991 4.4 62.9 1.0
CE2 A:TYR706 4.4 90.8 1.0
C21 A:KLD803 4.6 0.4 1.0
C17 A:KLD803 4.8 91.1 1.0
CE A:MET336 5.0 98.7 1.0

Fluorine binding site 3 out of 4 in 6ngr

Go back to Fluorine Binding Sites List in 6ngr
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2-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
 F13 B:KLD803 0.0 0.5 1.0
C13 B:KLD803 1.3 0.8 1.0
C14 B:KLD803 2.4 0.7 1.0
C12 B:KLD803 2.4 89.5 1.0
C2D B:HEM801 2.9 46.8 1.0
C3D B:HEM801 3.0 46.9 1.0
CZ B:PHE584 3.1 37.7 1.0
C1D B:HEM801 3.2 48.3 1.0
CE1 B:PHE584 3.3 33.9 1.0
C4D B:HEM801 3.4 43.7 1.0
ND B:HEM801 3.5 38.0 1.0
CMD B:HEM801 3.5 46.1 1.0
CBD B:HEM801 3.5 53.2 1.0
C15 B:KLD803 3.6 99.8 1.0
C11 B:KLD803 3.6 77.6 1.0
SD B:MET570 3.8 56.1 1.0
CAD B:HEM801 3.8 45.0 1.0
CHD B:HEM801 3.8 47.2 1.0
CG2 B:VAL567 4.0 42.1 1.0
C16 B:KLD803 4.1 90.6 1.0
CG1 B:VAL567 4.2 39.7 1.0
CB B:VAL567 4.2 39.6 1.0
CHA B:HEM801 4.3 43.5 1.0
CE2 B:PHE584 4.5 40.0 1.0
C4C B:HEM801 4.7 41.5 1.0
CD1 B:PHE584 4.7 37.8 1.0
CGD B:HEM801 4.9 63.9 1.0
C17 B:KLD803 4.9 0.1 1.0
C09 B:KLD803 4.9 66.8 1.0
C05 B:KLD803 4.9 49.5 1.0

Fluorine binding site 4 out of 4 in 6ngr

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

b:0.9
occ:1.00
 F23 B:KLD803 0.0 0.9 1.0
C23 B:KLD803 1.4 0.7 1.0
C24 B:KLD803 2.4 0.7 1.0
C22 B:KLD803 2.4 0.2 1.0
N21 B:KLD803 3.1 0.1 1.0
C25 B:KLD803 3.2 0.5 1.0
CE B:MET336 3.3 0.7 1.0
C18 B:KLD803 3.8 0.2 1.0
O B:HOH922 3.9 80.3 1.0
SD B:MET336 4.0 1.0 1.0
O4 B:H4B802 4.0 58.6 1.0
CH2 B:TRP678 4.2 74.8 1.0
C21 B:KLD803 4.5 0.0 1.0
CZ3 B:TRP678 5.0 75.4 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: Tue Jul 15 13:34:38 2025

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