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Fluorine in PDB 6aux: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-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-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine, PDB code: 6aux 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) 65.97 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.960, 110.695, 164.300, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21

Other elements in 6aux:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-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-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine (pdb code 6aux). 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 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine, PDB code: 6aux:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6aux

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

b:55.5
occ:1.00
 F13 A:W82803 0.0 55.5 1.0
C13 A:W82803 1.3 53.1 1.0
C12 A:W82803 2.4 47.3 1.0
C14 A:W82803 2.4 59.5 1.0
C2D A:HEM801 2.9 31.2 1.0
C3D A:HEM801 3.0 34.1 1.0
C1D A:HEM801 3.2 36.2 1.0
CBD A:HEM801 3.2 49.3 1.0
C4D A:HEM801 3.3 33.7 1.0
CZ A:PHE584 3.3 27.4 1.0
CE1 A:PHE584 3.4 31.2 1.0
ND A:HEM801 3.4 29.6 1.0
CMD A:HEM801 3.5 31.2 1.0
C11 A:W82803 3.6 48.8 1.0
C15 A:W82803 3.6 66.4 1.0
CAD A:HEM801 3.7 35.1 1.0
CG2 A:VAL567 3.8 38.3 1.0
CHD A:HEM801 3.9 34.5 1.0
SD A:MET570 3.9 48.1 1.0
C16 A:W82803 4.1 55.9 1.0
CG1 A:VAL567 4.1 37.9 1.0
CB A:VAL567 4.1 36.5 1.0
CHA A:HEM801 4.1 28.3 1.0
CGD A:HEM801 4.5 55.9 1.0
C05 A:W82803 4.6 43.7 1.0
CE2 A:PHE584 4.6 36.3 1.0
O2D A:HEM801 4.7 62.7 1.0
C4C A:HEM801 4.7 31.6 1.0
CD1 A:PHE584 4.8 34.0 1.0
C21 A:W82803 4.8 80.8 1.0
C09 A:W82803 4.9 49.6 1.0

Fluorine binding site 2 out of 2 in 6aux

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

b:65.6
occ:1.00
 F13 B:W82803 0.0 65.6 1.0
C13 B:W82803 1.3 66.8 1.0
C14 B:W82803 2.4 73.6 1.0
C12 B:W82803 2.4 60.0 1.0
C2D B:HEM801 2.9 31.4 1.0
C3D B:HEM801 2.9 33.8 1.0
C1D B:HEM801 3.1 30.2 1.0
CZ B:PHE584 3.2 31.0 1.0
C4D B:HEM801 3.3 29.3 1.0
CE1 B:PHE584 3.3 22.6 1.0
ND B:HEM801 3.4 25.0 1.0
CBD B:HEM801 3.5 47.6 1.0
CMD B:HEM801 3.5 24.6 1.0
C11 B:W82803 3.6 56.2 1.0
C15 B:W82803 3.6 75.4 1.0
CAD B:HEM801 3.7 39.5 1.0
CHD B:HEM801 3.8 34.6 1.0
CG2 B:VAL567 3.9 31.8 1.0
SD B:MET570 3.9 45.4 1.0
CHA B:HEM801 4.1 22.8 1.0
C16 B:W82803 4.1 63.0 1.0
CG1 B:VAL567 4.2 27.6 1.0
CB B:VAL567 4.2 29.9 1.0
CGD B:HEM801 4.5 59.5 1.0
CE2 B:PHE584 4.6 29.8 1.0
C4C B:HEM801 4.6 28.0 1.0
C05 B:W82803 4.6 40.3 1.0
CD1 B:PHE584 4.6 28.8 1.0
C21 B:W82803 4.8 82.5 1.0
C09 B:W82803 4.9 51.2 1.0
O2D B:HEM801 4.9 66.8 1.0
FE B:HEM801 5.0 31.7 1.0
C1A B:HEM801 5.0 38.6 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Thu Aug 1 17:42:40 2024

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