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Fluorine in PDB 8fgd: Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)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 R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgd 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) 39.61 / 1.78
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 49.16, 114.703, 164.447, 90, 90, 90
R / Rfree (%) 21.6 / 25.3

Other elements in 8fgd:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 8fgd). 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 R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8fgd

Go back to Fluorine Binding Sites List in 8fgd
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)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 R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:98.6
occ:1.00
 F15 A:XVF803 0.0 98.6 1.0
C15 A:XVF803 1.3 95.6 1.0
C16 A:XVF803 2.4 91.9 1.0
C14 A:XVF803 2.4 89.8 1.0
F16 A:XVF803 2.7 95.8 1.0
C3D A:HEM801 2.9 41.3 1.0
C2D A:HEM801 3.1 46.3 1.0
CBD A:HEM801 3.2 59.3 1.0
CAD A:HEM801 3.2 47.6 1.0
CZ A:PHE584 3.5 41.9 1.0
CMD A:HEM801 3.5 46.4 1.0
SD A:MET570 3.5 49.3 1.0
C4D A:HEM801 3.5 37.5 1.0
C13 A:XVF803 3.6 81.6 1.0
C1D A:HEM801 3.7 45.9 1.0
C11 A:XVF803 3.7 80.6 1.0
CE1 A:PHE584 3.8 44.1 1.0
ND A:HEM801 4.0 38.1 1.0
CG2 A:VAL567 4.1 42.6 1.0
C12 A:XVF803 4.2 74.4 1.0
CG1 A:VAL567 4.2 39.2 1.0
CHA A:HEM801 4.3 43.4 1.0
CB A:VAL567 4.4 42.1 1.0
CE A:MET570 4.5 42.6 1.0
CHD A:HEM801 4.6 42.9 1.0
CGD A:HEM801 4.6 62.2 1.0
CE2 A:PHE584 4.8 37.0 1.0
C17 A:XVF803 4.8 82.7 1.0
C09 A:XVF803 5.0 72.7 1.0

Fluorine binding site 2 out of 2 in 8fgd

Go back to Fluorine Binding Sites List in 8fgd
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)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 R349A Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:95.8
occ:1.00
 F16 A:XVF803 0.0 95.8 1.0
C16 A:XVF803 1.3 91.9 1.0
C15 A:XVF803 2.4 95.6 1.0
C11 A:XVF803 2.5 80.6 1.0
F15 A:XVF803 2.7 98.6 1.0
C05 A:XVF803 2.8 50.9 1.0
C09 A:XVF803 3.0 72.7 1.0
C06 A:XVF803 3.0 57.5 1.0
C08 A:XVF803 3.2 62.8 1.0
C4D A:HEM801 3.3 37.5 1.0
ND A:HEM801 3.4 38.1 1.0
CHA A:HEM801 3.5 43.4 1.0
C14 A:XVF803 3.6 89.8 1.0
C04 A:XVF803 3.6 42.9 1.0
C12 A:XVF803 3.7 74.4 1.0
CG2 A:VAL567 3.7 42.6 1.0
C3D A:HEM801 3.8 41.3 1.0
C1A A:HEM801 3.9 52.9 1.0
N01 A:XVF803 3.9 45.8 1.0
C1D A:HEM801 3.9 45.9 1.0
CE1 A:PHE584 4.1 44.1 1.0
C13 A:XVF803 4.1 81.6 1.0
C2D A:HEM801 4.2 46.3 1.0
NA A:HEM801 4.2 47.8 1.0
C07 A:XVF803 4.3 41.0 1.0
FE A:HEM801 4.4 44.2 1.0
C03 A:XVF803 4.4 43.4 1.0
CBA A:HEM801 4.4 63.9 1.0
C02 A:XVF803 4.5 47.3 1.0
CB A:VAL567 4.5 42.1 1.0
CAD A:HEM801 4.6 47.6 1.0
C2A A:HEM801 4.7 56.5 1.0
CZ A:PHE584 4.7 41.9 1.0
CHD A:HEM801 4.7 42.9 1.0
NC A:HEM801 4.9 38.1 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: Wed Jul 16 04:18:29 2025

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