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Fluorine in PDB 6ngn: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-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-(Pyrrolidin-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-(Pyrrolidin-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-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngn 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) 49.36 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.212, 111.859, 165.019, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 24.1

Other elements in 6ngn:

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

Fluorine binding site 1 out of 2 in 6ngn

Go back to Fluorine Binding Sites List in 6ngn
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-(Pyrrolidin-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-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:75.6
occ:1.00
 F13 A:KL4803 0.0 75.6 1.0
C13 A:KL4803 1.3 77.0 1.0
C12 A:KL4803 2.4 76.8 1.0
C14 A:KL4803 2.4 82.2 1.0
CBD A:HEM801 3.1 58.7 1.0
SD A:MET570 3.1 67.1 1.0
C3D A:HEM801 3.3 53.0 1.0
C2D A:HEM801 3.4 49.8 1.0
CAD A:HEM801 3.6 52.5 1.0
C11 A:KL4803 3.6 79.8 1.0
C15 A:KL4803 3.6 86.6 1.0
CZ A:PHE584 3.7 41.1 1.0
CMD A:HEM801 3.7 46.9 1.0
CG1 A:VAL567 3.9 47.1 1.0
C4D A:HEM801 3.9 48.6 1.0
CG2 A:VAL567 4.0 48.8 1.0
C1D A:HEM801 4.0 52.3 1.0
C16 A:KL4803 4.1 85.6 1.0
CE1 A:PHE584 4.1 48.9 1.0
CG A:MET570 4.2 66.1 1.0
CB A:VAL567 4.3 45.8 1.0
ND A:HEM801 4.3 40.9 1.0
CGD A:HEM801 4.5 65.1 1.0
CHA A:HEM801 4.6 41.2 1.0
CE A:MET570 4.6 68.7 1.0
CE2 A:PHE584 4.8 55.9 1.0
C09 A:KL4803 4.9 77.5 1.0
CHD A:HEM801 4.9 53.0 1.0
C17 A:KL4803 4.9 97.7 1.0
O2D A:HEM801 4.9 65.1 1.0

Fluorine binding site 2 out of 2 in 6ngn

Go back to Fluorine Binding Sites List in 6ngn
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-(Pyrrolidin-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-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:91.9
occ:1.00
 F13 B:KL4803 0.0 91.9 1.0
C13 B:KL4803 1.3 97.9 1.0
C12 B:KL4803 2.4 91.8 1.0
C14 B:KL4803 2.4 0.7 1.0
SD B:MET570 2.9 58.4 1.0
CBD B:HEM801 3.1 48.8 1.0
CG1 B:VAL567 3.6 40.8 1.0
C11 B:KL4803 3.6 82.8 1.0
C15 B:KL4803 3.6 0.1 1.0
CG2 B:VAL567 3.8 44.0 1.0
C3D B:HEM801 3.8 50.0 1.0
CZ B:PHE584 3.8 43.7 1.0
CGD B:HEM801 3.9 69.6 1.0
CAD B:HEM801 3.9 52.6 1.0
O2D B:HEM801 3.9 75.1 1.0
C2D B:HEM801 4.0 49.5 1.0
CB B:VAL567 4.1 37.3 1.0
CG B:MET570 4.1 44.1 1.0
C16 B:KL4803 4.1 97.3 1.0
CMD B:HEM801 4.2 49.7 1.0
CE1 B:PHE584 4.3 40.9 1.0
CE B:MET570 4.3 51.7 1.0
C4D B:HEM801 4.4 45.9 1.0
C1D B:HEM801 4.6 40.0 1.0
ND B:HEM801 4.8 39.5 1.0
C09 B:KL4803 4.8 71.5 1.0
O1D B:HEM801 4.9 60.6 1.0
C17 B:KL4803 4.9 0.7 1.0
CE2 B:PHE584 5.0 40.8 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: Thu Aug 1 22:41:59 2024

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