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Fluorine in PDB 6ngf: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-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 (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngf 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) 82.35 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.330, 121.760, 164.700, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22.7

Other elements in 6ngf:

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

Fluorine binding site 1 out of 4 in 6ngf

Go back to Fluorine Binding Sites List in 6ngf
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:48.7
occ:1.00
 F12 A:KN4803 0.0 48.7 1.0
C12 A:KN4803 1.3 50.4 1.0
C13 A:KN4803 2.3 50.0 1.0
C11 A:KN4803 2.4 45.6 1.0
F13 A:KN4803 2.7 53.4 1.0
C09 A:KN4803 2.8 33.7 1.0
OH A:TYR593 2.9 29.5 1.0
O A:HOH994 3.2 45.9 1.0
C14 A:KN4803 3.6 40.5 1.0
C16 A:KN4803 3.6 46.6 1.0
CZ A:TYR593 3.7 29.0 1.0
CB A:PRO570 3.8 16.3 1.0
CE2 A:TYR593 3.9 32.5 1.0
CA A:PRO570 4.0 28.1 1.0
OH A:TYR567 4.0 43.4 1.0
C15 A:KN4803 4.1 50.4 1.0
CG A:GLN483 4.3 27.7 1.0
O A:HOH1035 4.3 38.4 1.0
C08 A:KN4803 4.3 34.3 1.0
CE1 A:TYR567 4.4 23.9 1.0
O A:HOH982 4.6 26.9 1.0
N A:ALA571 4.7 25.7 1.0
O A:HOH992 4.7 58.1 1.0
CZ A:TYR567 4.7 31.3 1.0
CE1 A:TYR593 4.8 24.5 1.0
C A:PRO570 4.8 27.5 1.0
CB A:GLN483 4.9 23.5 1.0
C06 A:KN4803 4.9 31.3 1.0

Fluorine binding site 2 out of 4 in 6ngf

Go back to Fluorine Binding Sites List in 6ngf
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:53.4
occ:1.00
 F13 A:KN4803 0.0 53.4 1.0
C13 A:KN4803 1.3 50.0 1.0
C12 A:KN4803 2.4 50.4 1.0
C14 A:KN4803 2.4 40.5 1.0
O A:HOH992 2.7 58.1 1.0
F12 A:KN4803 2.7 48.7 1.0
CD A:ARG486 3.0 34.6 1.0
OH A:TYR567 3.0 43.4 1.0
NE A:ARG486 3.2 36.8 1.0
O A:HOH994 3.4 45.9 1.0
CZ A:ARG486 3.5 30.6 1.0
NH1 A:ARG486 3.5 28.0 1.0
C15 A:KN4803 3.6 50.4 1.0
C11 A:KN4803 3.6 45.6 1.0
CG A:GLN483 3.9 27.7 1.0
OE1 A:GLN483 4.0 46.2 1.0
CD A:GLN483 4.0 37.7 1.0
C16 A:KN4803 4.1 46.6 1.0
OH A:TYR593 4.2 29.5 1.0
CZ A:TYR567 4.3 31.3 1.0
NH2 A:ARG486 4.4 33.8 1.0
CG A:ARG486 4.4 32.1 1.0
CB A:GLN483 4.5 23.5 1.0
NE2 A:GLN483 4.7 41.9 1.0
CE1 A:TYR567 4.7 23.9 1.0
C09 A:KN4803 4.9 33.7 1.0
C17 A:KN4803 4.9 44.3 1.0
O A:ILE485 4.9 22.4 1.0

Fluorine binding site 3 out of 4 in 6ngf

Go back to Fluorine Binding Sites List in 6ngf
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-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 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:71.0
occ:1.00
 F12 B:KN4804 0.0 71.0 1.0
C12 B:KN4804 1.3 65.6 1.0
C13 B:KN4804 2.4 65.5 1.0
C11 B:KN4804 2.4 59.3 1.0
F13 B:KN4804 2.7 68.5 1.0
C09 B:KN4804 2.8 39.6 1.0
OH B:TYR593 3.0 30.3 1.0
O B:HOH909 3.4 42.3 1.0
C14 B:KN4804 3.6 60.1 1.0
C16 B:KN4804 3.6 64.3 1.0
CZ B:TYR593 3.7 29.8 1.0
CB B:PRO570 3.9 22.6 1.0
CE2 B:TYR593 4.0 22.1 1.0
CA B:PRO570 4.0 27.9 1.0
OH B:TYR567 4.0 44.9 1.0
CG B:GLN483 4.1 43.2 1.0
C15 B:KN4804 4.1 64.4 1.0
C08 B:KN4804 4.3 34.0 1.0
CE1 B:TYR567 4.4 38.3 1.0
O B:HOH948 4.5 29.7 1.0
O B:HOH1061 4.5 50.8 1.0
N B:ALA571 4.5 24.1 1.0
O B:HOH970 4.6 59.2 1.0
C B:PRO570 4.6 27.0 1.0
CB B:GLN483 4.6 43.9 1.0
CZ B:TYR567 4.8 39.1 1.0
CE1 B:TYR593 4.8 31.3 1.0
C06 B:KN4804 4.8 32.2 1.0

Fluorine binding site 4 out of 4 in 6ngf

Go back to Fluorine Binding Sites List in 6ngf
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-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 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:68.5
occ:1.00
 F13 B:KN4804 0.0 68.5 1.0
C13 B:KN4804 1.3 65.5 1.0
C12 B:KN4804 2.4 65.6 1.0
C14 B:KN4804 2.4 60.1 1.0
F12 B:KN4804 2.7 71.0 1.0
O B:HOH970 2.9 59.2 1.0
OH B:TYR567 2.9 44.9 1.0
NE B:ARG486 3.3 46.2 1.0
CZ B:ARG486 3.6 47.4 1.0
CD B:ARG486 3.6 46.3 1.0
C15 B:KN4804 3.6 64.4 1.0
C11 B:KN4804 3.6 59.3 1.0
CG B:GLN483 3.7 43.2 1.0
O B:HOH909 3.7 42.3 1.0
CD B:GLN483 4.0 44.8 1.0
OE1 B:GLN483 4.0 48.8 1.0
NH1 B:ARG486 4.0 35.3 1.0
NH2 B:ARG486 4.1 55.4 1.0
CB B:GLN483 4.1 43.9 1.0
C16 B:KN4804 4.1 64.3 1.0
CZ B:TYR567 4.2 39.1 1.0
OH B:TYR593 4.2 30.3 1.0
CG B:ARG486 4.3 44.2 1.0
O B:ILE485 4.7 32.5 1.0
CE1 B:TYR567 4.7 38.3 1.0
NE2 B:GLN483 4.8 43.9 1.0
C09 B:KN4804 4.8 39.6 1.0
C17 B:KN4804 4.9 66.7 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 22:38:44 2024

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