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Fluorine in PDB 8fga: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fga 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) 39.07 / 1.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.984, 111.159, 164.702, 90, 90, 90
R / Rfree (%) 18.3 / 22

Other elements in 8fga:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fga). 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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fga:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fga

Go back to Fluorine Binding Sites List in 8fga
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:66.0
occ:1.00
 F12 A:XVU803 0.0 66.0 1.0
C12 A:XVU803 1.3 71.9 1.0
C13 A:XVU803 2.4 83.3 1.0
C11 A:XVU803 2.4 61.5 1.0
F13 A:XVU803 2.7 97.3 1.0
C09 A:XVU803 2.8 59.8 1.0
C4D A:HEM801 3.1 40.7 1.0
C3D A:HEM801 3.2 43.1 1.0
ND A:HEM801 3.3 35.2 1.0
C2D A:HEM801 3.4 39.5 1.0
C1D A:HEM801 3.5 41.3 1.0
CG2 A:VAL567 3.5 39.0 1.0
C14 A:XVU803 3.6 81.8 1.0
C16 A:XVU803 3.6 64.7 1.0
CHA A:HEM801 3.7 35.9 1.0
C05 A:XVU803 3.8 42.3 1.0
C08 A:XVU803 3.8 61.6 1.0
CE1 A:PHE584 3.9 37.3 1.0
CAD A:HEM801 3.9 45.0 1.0
CBD A:HEM801 3.9 50.8 1.0
CZ A:PHE584 4.0 35.9 1.0
C06 A:XVU803 4.1 56.9 1.0
C15 A:XVU803 4.1 72.0 1.0
CB A:VAL567 4.3 40.8 1.0
CHD A:HEM801 4.3 37.8 1.0
CMD A:HEM801 4.3 36.3 1.0
C1A A:HEM801 4.4 35.0 1.0
CG1 A:VAL567 4.5 40.8 1.0
C04 A:XVU803 4.7 40.9 1.0
FE A:HEM801 4.8 36.6 1.0
NA A:HEM801 4.8 40.6 1.0
C4C A:HEM801 4.9 36.5 1.0

Fluorine binding site 2 out of 4 in 8fga

Go back to Fluorine Binding Sites List in 8fga
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:97.3
occ:1.00
 F13 A:XVU803 0.0 97.3 1.0
C13 A:XVU803 1.3 83.3 1.0
C12 A:XVU803 2.4 71.9 1.0
C14 A:XVU803 2.4 81.8 1.0
SD A:MET570 2.6 59.0 1.0
F12 A:XVU803 2.7 66.0 1.0
CBD A:HEM801 3.1 50.8 1.0
CG A:MET570 3.5 57.1 1.0
CG1 A:VAL567 3.6 40.8 1.0
C11 A:XVU803 3.6 61.5 1.0
C15 A:XVU803 3.6 72.0 1.0
CE A:MET570 4.0 62.3 1.0
CAD A:HEM801 4.1 45.0 1.0
C16 A:XVU803 4.1 64.7 1.0
CZ A:PHE584 4.1 35.9 1.0
C3D A:HEM801 4.1 43.1 1.0
CG2 A:VAL567 4.2 39.0 1.0
C2D A:HEM801 4.2 39.5 1.0
CMD A:HEM801 4.3 36.3 1.0
CGD A:HEM801 4.3 54.3 1.0
CB A:VAL567 4.3 40.8 1.0
O2D A:HEM801 4.7 57.2 1.0
OH A:TYR706 4.7 85.4 1.0
CE2 A:TYR706 4.8 75.8 1.0
CB A:MET570 4.8 42.2 1.0
C09 A:XVU803 4.9 59.8 1.0
CE1 A:PHE584 4.9 37.3 1.0
C17 A:XVU803 4.9 78.6 1.0
C4D A:HEM801 4.9 40.7 1.0
CE2 A:PHE584 5.0 39.4 1.0
CZ A:TYR706 5.0 80.9 1.0

Fluorine binding site 3 out of 4 in 8fga

Go back to Fluorine Binding Sites List in 8fga
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:67.7
occ:1.00
 F12 B:XVU803 0.0 67.7 1.0
C12 B:XVU803 1.3 72.6 1.0
C13 B:XVU803 2.4 78.2 1.0
C11 B:XVU803 2.4 62.0 1.0
F13 B:XVU803 2.7 69.6 1.0
C09 B:XVU803 2.8 58.3 1.0
C4D B:HEM801 3.1 32.5 1.0
ND B:HEM801 3.3 28.8 1.0
C3D B:HEM801 3.4 37.7 1.0
CG2 B:VAL567 3.5 30.9 1.0
C1D B:HEM801 3.5 37.5 1.0
C05 B:XVU803 3.6 45.2 1.0
C2D B:HEM801 3.6 38.5 1.0
C08 B:XVU803 3.6 57.6 1.0
CHA B:HEM801 3.6 31.7 1.0
C14 B:XVU803 3.6 83.0 1.0
C16 B:XVU803 3.6 75.6 1.0
C06 B:XVU803 3.9 53.6 1.0
CE1 B:PHE584 3.9 37.2 1.0
CBD B:HEM801 4.0 44.3 1.0
CZ B:PHE584 4.1 35.1 1.0
C15 B:XVU803 4.1 84.4 1.0
CAD B:HEM801 4.2 40.6 1.0
C1A B:HEM801 4.2 42.5 1.0
CHD B:HEM801 4.3 39.2 1.0
CB B:VAL567 4.3 33.1 1.0
C04 B:XVU803 4.5 44.1 1.0
FE B:HEM801 4.6 35.7 1.0
NA B:HEM801 4.6 37.2 1.0
CMD B:HEM801 4.6 32.3 1.0
CG1 B:VAL567 4.7 34.4 1.0
C4C B:HEM801 4.8 40.5 1.0
N01 B:XVU803 4.9 38.8 1.0
CBA B:HEM801 4.9 59.3 1.0
C07 B:XVU803 5.0 43.8 1.0
NC B:HEM801 5.0 39.2 1.0

Fluorine binding site 4 out of 4 in 8fga

Go back to Fluorine Binding Sites List in 8fga
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:69.6
occ:1.00
 F13 B:XVU803 0.0 69.6 1.0
C13 B:XVU803 1.3 78.2 1.0
C12 B:XVU803 2.3 72.6 1.0
C14 B:XVU803 2.4 83.0 1.0
F12 B:XVU803 2.7 67.7 1.0
SD B:MET570 2.8 63.0 1.0
CBD B:HEM801 3.1 44.3 1.0
C11 B:XVU803 3.6 62.0 1.0
CG1 B:VAL567 3.6 34.4 1.0
C15 B:XVU803 3.6 84.4 1.0
CG B:MET570 3.8 44.4 1.0
CZ B:PHE584 3.9 35.1 1.0
C3D B:HEM801 4.0 37.7 1.0
CG2 B:VAL567 4.0 30.9 1.0
CAD B:HEM801 4.0 40.6 1.0
C2D B:HEM801 4.1 38.5 1.0
C16 B:XVU803 4.1 75.6 1.0
CE B:MET570 4.2 55.4 1.0
CGD B:HEM801 4.2 55.8 1.0
CMD B:HEM801 4.3 32.3 1.0
CB B:VAL567 4.3 33.1 1.0
O B:HOH946 4.5 69.2 1.0
CE1 B:PHE584 4.6 37.2 1.0
C4D B:HEM801 4.7 32.5 1.0
O2D B:HEM801 4.7 56.5 1.0
OH B:TYR706 4.8 74.7 1.0
C1D B:HEM801 4.8 37.5 1.0
C09 B:XVU803 4.8 58.3 1.0
C17 B:XVU803 4.9 90.0 1.0
CB B:MET570 4.9 33.2 1.0
CE2 B:PHE584 4.9 33.3 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Fri Aug 2 18:46:11 2024

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