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Fluorine in PDB 6ngh: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-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 (S)-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 (S)-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 (S)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngh 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) 57.07 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.320, 121.680, 164.660, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.6

Other elements in 6ngh:

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-(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 (S)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ngh). 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-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ngh

Go back to Fluorine Binding Sites List in 6ngh
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-(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 (S)-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:48.3
occ:1.00
 F12 A:KPJ803 0.0 48.3 1.0
C12 A:KPJ803 1.3 54.8 1.0
C13 A:KPJ803 2.4 57.6 1.0
C11 A:KPJ803 2.4 49.5 1.0
F13 A:KPJ803 2.7 62.0 1.0
OH A:TYR593 2.8 30.1 1.0
C09 A:KPJ803 2.9 33.5 1.0
O A:HOH970 3.3 42.9 1.0
CZ A:TYR593 3.6 25.2 1.0
C14 A:KPJ803 3.6 51.8 1.0
C16 A:KPJ803 3.7 55.4 1.0
CB A:PRO570 3.8 15.8 1.0
CE2 A:TYR593 3.9 21.2 1.0
OH A:TYR567 3.9 37.8 1.0
CA A:PRO570 4.0 27.0 1.0
C15 A:KPJ803 4.1 57.3 1.0
CG A:GLN483 4.2 29.1 1.0
CE1 A:TYR567 4.3 28.0 1.0
C08 A:KPJ803 4.4 33.1 1.0
O A:HOH1152 4.4 38.7 1.0
O A:HOH1050 4.5 25.2 1.0
CZ A:TYR567 4.6 28.1 1.0
N A:ALA571 4.7 22.8 1.0
CE1 A:TYR593 4.7 26.8 1.0
C A:PRO570 4.8 26.8 1.0
CB A:GLN483 4.8 21.4 1.0
C06 A:KPJ803 5.0 35.4 1.0

Fluorine binding site 2 out of 4 in 6ngh

Go back to Fluorine Binding Sites List in 6ngh
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-(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 (S)-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:62.0
occ:1.00
 F13 A:KPJ803 0.0 62.0 1.0
C13 A:KPJ803 1.3 57.6 1.0
C12 A:KPJ803 2.4 54.8 1.0
C14 A:KPJ803 2.4 51.8 1.0
F12 A:KPJ803 2.7 48.3 1.0
OH A:TYR567 3.0 37.8 1.0
NE A:ARG486 3.2 43.8 1.0
CD A:ARG486 3.4 44.7 1.0
CZ A:ARG486 3.5 38.4 1.0
O A:HOH970 3.6 42.9 1.0
C15 A:KPJ803 3.6 57.3 1.0
C11 A:KPJ803 3.6 49.5 1.0
CG A:GLN483 3.7 29.1 1.0
NH1 A:ARG486 3.8 28.6 1.0
OE1 A:GLN483 3.9 44.4 1.0
CD A:GLN483 4.0 44.3 1.0
CG A:ARG486 4.0 37.1 1.0
NH2 A:ARG486 4.1 40.5 1.0
C16 A:KPJ803 4.1 55.4 1.0
CB A:GLN483 4.2 21.4 1.0
OH A:TYR593 4.2 30.1 1.0
CZ A:TYR567 4.3 28.1 1.0
CE1 A:TYR567 4.8 28.0 1.0
O A:ILE485 4.8 20.5 1.0
NE2 A:GLN483 4.8 45.8 1.0
C17 A:KPJ803 4.9 58.5 1.0
C09 A:KPJ803 4.9 33.5 1.0

Fluorine binding site 3 out of 4 in 6ngh

Go back to Fluorine Binding Sites List in 6ngh
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-(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 (S)-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:F803

b:74.1
occ:1.00
 F12 B:KPJ803 0.0 74.1 1.0
C12 B:KPJ803 1.3 70.4 1.0
C11 B:KPJ803 2.4 65.2 1.0
C13 B:KPJ803 2.4 68.5 1.0
F13 B:KPJ803 2.7 67.1 1.0
C09 B:KPJ803 2.8 44.1 1.0
OH B:TYR593 3.0 30.2 1.0
O B:HOH934 3.4 37.5 1.0
C14 B:KPJ803 3.6 70.1 1.0
C16 B:KPJ803 3.6 72.5 1.0
CB B:PRO570 3.7 23.3 1.0
CZ B:TYR593 3.7 27.1 1.0
CA B:PRO570 3.9 24.2 1.0
CE2 B:TYR593 4.0 21.9 1.0
OH B:TYR567 4.0 38.8 1.0
CG B:GLN483 4.1 45.1 1.0
C15 B:KPJ803 4.1 74.7 1.0
C08 B:KPJ803 4.3 35.9 1.0
N B:ALA571 4.4 24.7 1.0
CE1 B:TYR567 4.5 34.5 1.0
O B:HOH1070 4.5 47.5 1.0
C B:PRO570 4.5 25.7 1.0
O B:HOH955 4.6 29.8 1.0
CZ B:TYR567 4.7 33.6 1.0
CB B:GLN483 4.7 42.4 1.0
C06 B:KPJ803 4.8 33.1 1.0
CE1 B:TYR593 4.8 26.4 1.0
CD B:GLN483 5.0 58.0 1.0

Fluorine binding site 4 out of 4 in 6ngh

Go back to Fluorine Binding Sites List in 6ngh
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-(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 (S)-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:F803

b:67.1
occ:1.00
 F13 B:KPJ803 0.0 67.1 1.0
C13 B:KPJ803 1.3 68.5 1.0
C14 B:KPJ803 2.4 70.1 1.0
C12 B:KPJ803 2.4 70.4 1.0
F12 B:KPJ803 2.7 74.1 1.0
OH B:TYR567 2.9 38.8 1.0
NE B:ARG486 3.5 52.1 1.0
CG B:GLN483 3.5 45.1 1.0
O B:HOH934 3.5 37.5 1.0
C15 B:KPJ803 3.6 74.7 1.0
C11 B:KPJ803 3.6 65.2 1.0
CD B:ARG486 3.7 50.3 1.0
CZ B:ARG486 3.7 45.3 1.0
CD B:GLN483 3.8 58.0 1.0
OE1 B:GLN483 3.8 60.3 1.0
O B:HOH963 3.8 68.6 1.0
CG B:ARG486 4.0 41.8 1.0
CB B:GLN483 4.0 42.4 1.0
NH1 B:ARG486 4.1 31.2 1.0
C16 B:KPJ803 4.1 72.5 1.0
CZ B:TYR567 4.2 33.6 1.0
OH B:TYR593 4.2 30.2 1.0
NH2 B:ARG486 4.3 51.1 1.0
O B:ILE485 4.7 35.5 1.0
NE2 B:GLN483 4.7 56.8 1.0
CE1 B:TYR567 4.7 34.5 1.0
C09 B:KPJ803 4.9 44.1 1.0
C17 B:KPJ803 4.9 78.0 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 22:38:48 2024

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