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Fluorine in PDB 6ngp: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(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 (S)-6-(3-Fluoro-5-(2-(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 (S)-6-(3-Fluoro-5-(2-(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 (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6ngp 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) 49.22 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.846, 111.494, 164.542, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 24.8

Other elements in 6ngp:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(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 (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine (pdb code 6ngp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6ngp:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ngp

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

b:69.7
occ:1.00
 F13 A:KKY803 0.0 69.7 1.0
C13 A:KKY803 1.3 72.0 1.0
C14 A:KKY803 2.4 76.2 1.0
C12 A:KKY803 2.4 74.5 1.0
CBD A:HEM801 3.0 49.5 1.0
C2D A:HEM801 3.0 51.5 1.0
C3D A:HEM801 3.1 49.4 1.0
SD A:MET570 3.3 67.5 1.0
CZ A:PHE584 3.4 42.4 1.0
CMD A:HEM801 3.4 49.3 1.0
CAD A:HEM801 3.5 50.5 1.0
C1D A:HEM801 3.6 54.6 1.0
C11 A:KKY803 3.6 71.8 1.0
C15 A:KKY803 3.6 78.4 1.0
C4D A:HEM801 3.7 48.1 1.0
CE1 A:PHE584 3.9 48.6 1.0
ND A:HEM801 4.0 47.3 1.0
CG2 A:VAL567 4.1 45.8 1.0
CG1 A:VAL567 4.1 51.9 1.0
C16 A:KKY803 4.1 71.6 1.0
CB A:VAL567 4.4 46.4 1.0
CHD A:HEM801 4.4 45.8 1.0
CGD A:HEM801 4.4 60.6 1.0
CG A:MET570 4.5 68.3 1.0
CHA A:HEM801 4.5 41.2 1.0
CE2 A:PHE584 4.5 52.6 1.0
CE A:MET570 4.7 69.3 1.0
C09 A:KKY803 4.9 66.8 1.0
C17 A:KKY803 4.9 88.3 1.0

Fluorine binding site 2 out of 2 in 6ngp

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

b:77.9
occ:1.00
 F13 B:KKY803 0.0 77.9 1.0
C13 B:KKY803 1.3 82.3 1.0
C14 B:KKY803 2.4 88.7 1.0
C12 B:KKY803 2.4 84.0 1.0
CBD B:HEM801 3.2 46.0 1.0
SD B:MET570 3.2 60.6 1.0
C2D B:HEM801 3.2 48.5 1.0
C3D B:HEM801 3.3 52.6 1.0
CZ B:PHE584 3.4 41.4 1.0
CMD B:HEM801 3.6 46.6 1.0
C15 B:KKY803 3.6 96.2 1.0
C11 B:KKY803 3.6 77.6 1.0
CE1 B:PHE584 3.7 32.0 1.0
C1D B:HEM801 3.7 50.8 1.0
CAD B:HEM801 3.7 47.8 1.0
C4D B:HEM801 3.8 47.5 1.0
CG1 B:VAL567 3.9 39.0 1.0
CG2 B:VAL567 4.0 36.2 1.0
ND B:HEM801 4.1 36.9 1.0
C16 B:KKY803 4.1 86.9 1.0
CB B:VAL567 4.2 36.2 1.0
CHD B:HEM801 4.4 51.5 1.0
CGD B:HEM801 4.4 63.2 1.0
CE B:MET570 4.5 56.3 1.0
CG B:MET570 4.6 47.2 1.0
CHA B:HEM801 4.6 42.4 1.0
CE2 B:PHE584 4.7 42.4 1.0
C17 B:KKY803 4.9 0.3 1.0
C09 B:KKY803 4.9 69.6 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 13:31:41 2025

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