Fluorine in PDB 8fgg: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgg 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) 38.98 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.264, 121.78, 164.566, 90, 90, 90
R / Rfree (%) 18 / 22.1

Other elements in 8fgg:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 8fgg). 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fgg

Go back to Fluorine Binding Sites List in 8fgg
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:76.4
occ:1.00
 F12 A:XVU803 0.0 76.4 1.0
C12 A:XVU803 1.4 75.1 1.0
C13 A:XVU803 2.4 81.0 1.0
C11 A:XVU803 2.4 58.2 1.0
F13 A:XVU803 2.7 82.5 1.0
C09 A:XVU803 2.8 39.8 1.0
OH A:TYR593 3.2 37.1 1.0
O A:HOH960 3.6 46.9 1.0
C14 A:XVU803 3.6 76.1 1.0
C16 A:XVU803 3.7 70.6 1.0
CG A:GLN483 3.7 41.4 1.0
OH A:TYR567 3.9 46.1 1.0
CB A:PRO570 4.0 24.5 1.0
CA A:PRO570 4.0 32.4 1.0
CZ A:TYR593 4.0 34.9 1.0
C15 A:XVU803 4.1 72.5 1.0
O A:HOH1012 4.2 37.7 1.0
CE2 A:TYR593 4.3 41.5 1.0
C08 A:XVU803 4.3 39.3 1.0
N A:ALA571 4.4 33.4 1.0
CB A:GLN483 4.4 36.5 1.0
CE1 A:TYR567 4.5 38.4 1.0
O A:HOH1073 4.5 47.7 1.0
CD A:GLN483 4.6 52.5 1.0
C A:PRO570 4.6 35.3 1.0
CZ A:TYR567 4.7 41.1 1.0
C06 A:XVU803 4.9 38.0 1.0
CD A:ARG486 4.9 42.4 1.0

Fluorine binding site 2 out of 4 in 8fgg

Go back to Fluorine Binding Sites List in 8fgg
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:82.5
occ:1.00
 F13 A:XVU803 0.0 82.5 1.0
C13 A:XVU803 1.3 81.0 1.0
C12 A:XVU803 2.3 75.1 1.0
C14 A:XVU803 2.4 76.1 1.0
F12 A:XVU803 2.7 76.4 1.0
CD A:ARG486 2.9 42.4 1.0
OH A:TYR567 3.0 46.1 1.0
NE A:ARG486 3.2 49.0 1.0
CZ A:ARG486 3.4 45.9 1.0
O A:HOH960 3.5 46.9 1.0
NH1 A:ARG486 3.5 36.5 1.0
C11 A:XVU803 3.6 58.2 1.0
C15 A:XVU803 3.6 72.5 1.0
CG A:GLN483 3.8 41.4 1.0
CD A:GLN483 3.9 52.5 1.0
OE1 A:GLN483 3.9 59.6 1.0
C16 A:XVU803 4.1 70.6 1.0
OH A:TYR593 4.2 37.1 1.0
NH2 A:ARG486 4.3 45.4 1.0
CG A:ARG486 4.3 42.5 1.0
CZ A:TYR567 4.3 41.1 1.0
CB A:GLN483 4.4 36.5 1.0
NE2 A:GLN483 4.6 50.0 1.0
C09 A:XVU803 4.8 39.8 1.0
O A:ILE485 4.8 39.6 1.0
C17 A:XVU803 4.9 69.3 1.0
CE1 A:TYR567 4.9 38.4 1.0

Fluorine binding site 3 out of 4 in 8fgg

Go back to Fluorine Binding Sites List in 8fgg
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:75.7
occ:1.00
 F12 B:XVU803 0.0 75.7 1.0
C12 B:XVU803 1.3 78.1 1.0
C13 B:XVU803 2.3 83.5 1.0
C11 B:XVU803 2.4 70.9 1.0
F13 B:XVU803 2.7 81.6 1.0
C09 B:XVU803 2.8 51.5 1.0
OH B:TYR593 3.2 37.8 1.0
CG B:GLN483 3.6 54.5 1.0
C14 B:XVU803 3.6 82.8 1.0
C16 B:XVU803 3.6 79.9 1.0
O B:HOH922 3.7 51.3 1.0
CA B:PRO570 3.8 34.3 1.0
CB B:PRO570 3.9 33.4 1.0
OH B:TYR567 4.0 57.4 1.0
O B:HOH953 4.0 39.8 1.0
CZ B:TYR593 4.1 36.5 1.0
C15 B:XVU803 4.1 83.0 1.0
N B:ALA571 4.1 35.6 1.0
CB B:GLN483 4.1 54.7 1.0
CE1 B:TYR567 4.4 46.4 1.0
C08 B:XVU803 4.4 47.4 1.0
C B:PRO570 4.4 39.2 1.0
CE2 B:TYR593 4.4 30.6 1.0
CD B:GLN483 4.5 64.9 1.0
CZ B:TYR567 4.7 49.0 1.0
O B:HOH1019 4.9 50.6 1.0
NE2 B:GLN483 4.9 63.1 1.0
C06 B:XVU803 4.9 41.3 1.0

Fluorine binding site 4 out of 4 in 8fgg

Go back to Fluorine Binding Sites List in 8fgg
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:81.6
occ:1.00
 F13 B:XVU803 0.0 81.6 1.0
C13 B:XVU803 1.4 83.5 1.0
C12 B:XVU803 2.4 78.1 1.0
C14 B:XVU803 2.4 82.8 1.0
F12 B:XVU803 2.7 75.7 1.0
OH B:TYR567 2.9 57.4 1.0
NE B:ARG486 3.3 61.5 1.0
CD B:ARG486 3.3 56.1 1.0
CG B:GLN483 3.5 54.5 1.0
CD B:GLN483 3.6 64.9 1.0
C11 B:XVU803 3.6 70.9 1.0
C15 B:XVU803 3.6 83.0 1.0
CZ B:ARG486 3.7 65.8 1.0
OE1 B:GLN483 3.7 66.5 1.0
CG B:ARG486 3.7 54.6 1.0
O B:HOH922 3.8 51.3 1.0
CB B:GLN483 3.8 54.7 1.0
NH1 B:ARG486 4.0 57.1 1.0
C16 B:XVU803 4.1 79.9 1.0
CZ B:TYR567 4.2 49.0 1.0
NH2 B:ARG486 4.3 72.5 1.0
OH B:TYR593 4.3 37.8 1.0
NE2 B:GLN483 4.3 63.1 1.0
O B:ILE485 4.5 45.8 1.0
CE1 B:TYR567 4.7 46.4 1.0
C09 B:XVU803 4.9 51.5 1.0
C17 B:XVU803 4.9 87.7 1.0
CB B:ARG486 5.0 39.4 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 18:48:26 2024

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