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Fluorine in PDB 6ngi: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(4- Methylmorpholin-3-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 (S)-6-(2,3-Difluoro-5-(2-(4- Methylmorpholin-3-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 (S)-6-(2,3-Difluoro-5-(2-(4- Methylmorpholin-3-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 (S)-6-(2,3-Difluoro-5-(2-(4- Methylmorpholin-3-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngi 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) 57.27 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.290, 122.190, 164.460, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.1

Other elements in 6ngi:

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

Fluorine binding site 1 out of 4 in 6ngi

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

b:56.8
occ:1.00
 F12 A:KND803 0.0 56.8 1.0
C12 A:KND803 1.3 57.1 1.0
C13 A:KND803 2.3 57.8 1.0
C11 A:KND803 2.4 46.5 1.0
F13 A:KND803 2.6 51.6 1.0
C09 A:KND803 2.8 34.4 1.0
OH A:TYR593 3.1 32.7 1.0
C14 A:KND803 3.6 51.6 1.0
C16 A:KND803 3.7 56.0 1.0
O A:HOH925 3.7 36.3 1.0
CG A:GLN483 3.8 30.0 1.0
OH A:TYR567 3.8 37.5 1.0
CB A:PRO570 3.8 18.0 1.0
CA A:PRO570 3.9 29.8 1.0
CZ A:TYR593 3.9 27.3 1.0
C15 A:KND803 4.1 56.8 1.0
O A:HOH1040 4.2 29.4 1.0
CE2 A:TYR593 4.3 26.7 1.0
N A:ALA571 4.3 26.1 1.0
C08 A:KND803 4.4 35.2 1.0
CE1 A:TYR567 4.4 30.6 1.0
O A:HOH1113 4.4 40.9 1.0
CB A:GLN483 4.4 27.9 1.0
C A:PRO570 4.5 31.1 1.0
CZ A:TYR567 4.6 33.7 1.0
CD A:GLN483 4.8 38.9 1.0
CE1 A:TYR593 4.9 25.2 1.0
C06 A:KND803 5.0 33.0 1.0
CD A:ARG486 5.0 38.5 1.0

Fluorine binding site 2 out of 4 in 6ngi

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

b:51.6
occ:1.00
 F13 A:KND803 0.0 51.6 1.0
C13 A:KND803 1.3 57.8 1.0
C12 A:KND803 2.3 57.1 1.0
C14 A:KND803 2.4 51.6 1.0
F12 A:KND803 2.6 56.8 1.0
CD A:ARG486 2.9 38.5 1.0
OH A:TYR567 3.0 37.5 1.0
NE A:ARG486 3.3 42.4 1.0
O A:HOH925 3.5 36.3 1.0
CZ A:ARG486 3.5 41.1 1.0
NH1 A:ARG486 3.6 31.6 1.0
CG A:GLN483 3.6 30.0 1.0
C11 A:KND803 3.6 46.5 1.0
C15 A:KND803 3.6 56.8 1.0
CD A:GLN483 3.8 38.9 1.0
OE1 A:GLN483 4.0 42.9 1.0
C16 A:KND803 4.1 56.0 1.0
OH A:TYR593 4.1 32.7 1.0
CB A:GLN483 4.2 27.9 1.0
CZ A:TYR567 4.3 33.7 1.0
CG A:ARG486 4.3 37.0 1.0
NE2 A:GLN483 4.5 41.0 1.0
NH2 A:ARG486 4.5 38.2 1.0
O A:HOH1129 4.6 64.5 1.0
O A:ILE485 4.8 26.9 1.0
C09 A:KND803 4.8 34.4 1.0
CE1 A:TYR567 4.9 30.6 1.0
C17 A:KND803 4.9 43.4 1.0
O A:HOH1113 5.0 40.9 1.0

Fluorine binding site 3 out of 4 in 6ngi

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

b:65.8
occ:1.00
 F12 B:KND803 0.0 65.8 1.0
C12 B:KND803 1.3 67.9 1.0
C13 B:KND803 2.4 68.5 1.0
C11 B:KND803 2.4 64.0 1.0
F13 B:KND803 2.7 64.4 1.0
C09 B:KND803 2.8 39.3 1.0
OH B:TYR593 3.4 31.3 1.0
CG B:GLN483 3.5 49.9 1.0
O B:HOH919 3.6 45.8 1.0
C14 B:KND803 3.6 67.8 1.0
C16 B:KND803 3.6 70.0 1.0
OH B:TYR567 3.8 44.0 1.0
CA B:PRO570 4.0 28.9 1.0
CB B:PRO570 4.0 24.6 1.0
C15 B:KND803 4.1 69.0 1.0
CB B:GLN483 4.1 42.7 1.0
O B:HOH949 4.1 30.6 1.0
CZ B:TYR593 4.2 30.7 1.0
N B:ALA571 4.3 28.0 1.0
C08 B:KND803 4.4 40.6 1.0
CD B:GLN483 4.4 63.8 1.0
CE2 B:TYR593 4.5 24.1 1.0
CE1 B:TYR567 4.5 43.8 1.0
O B:HOH1024 4.5 47.4 1.0
C B:PRO570 4.5 30.1 1.0
CZ B:TYR567 4.6 41.7 1.0
NE2 B:GLN483 4.8 67.7 1.0
C06 B:KND803 5.0 41.8 1.0

Fluorine binding site 4 out of 4 in 6ngi

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

b:64.4
occ:1.00
 F13 B:KND803 0.0 64.4 1.0
C13 B:KND803 1.3 68.5 1.0
C12 B:KND803 2.4 67.9 1.0
C14 B:KND803 2.4 67.8 1.0
F12 B:KND803 2.7 65.8 1.0
OH B:TYR567 3.1 44.0 1.0
NE B:ARG486 3.3 58.1 1.0
CD B:ARG486 3.4 56.1 1.0
CG B:GLN483 3.4 49.9 1.0
CD B:GLN483 3.5 63.8 1.0
CZ B:ARG486 3.5 57.4 1.0
O B:HOH919 3.6 45.8 1.0
OE1 B:GLN483 3.6 62.6 1.0
C15 B:KND803 3.6 69.0 1.0
C11 B:KND803 3.6 64.0 1.0
NH1 B:ARG486 3.8 47.4 1.0
CG B:ARG486 3.9 51.6 1.0
CB B:GLN483 4.0 42.7 1.0
C16 B:KND803 4.1 70.0 1.0
NH2 B:ARG486 4.2 59.9 1.0
NE2 B:GLN483 4.2 67.7 1.0
CZ B:TYR567 4.5 41.7 1.0
OH B:TYR593 4.5 31.3 1.0
O B:ILE485 4.9 37.6 1.0
C09 B:KND803 4.9 39.3 1.0
C17 B:KND803 4.9 68.8 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: Tue Jul 15 13:29:20 2025

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