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Fluorine in PDB 6ng5: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-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-(3-Fluoro-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-(3-Fluoro-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-(3-Fluoro-5-(2-(1-Methylpyrrolidin- 2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng5 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) 39.06 / 1.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.410, 122.064, 164.911, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 21.6

Other elements in 6ng5:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-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-(3-Fluoro-5-(2-(1-Methylpyrrolidin- 2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng5). 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin- 2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ng5

Go back to Fluorine Binding Sites List in 6ng5
Fluorine binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-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-(3-Fluoro-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:78.9
occ:1.00
F13 A:KMD803 0.0 78.9 1.0
C13 A:KMD803 1.3 79.1 1.0
C14 A:KMD803 2.4 76.9 1.0
C12 A:KMD803 2.4 73.0 1.0
CD A:ARG486 3.1 54.2 1.0
O A:HOH960 3.2 53.7 1.0
OH A:TYR567 3.2 50.8 1.0
NE A:ARG486 3.5 54.8 1.0
C15 A:KMD803 3.6 76.3 1.0
C11 A:KMD803 3.6 72.0 1.0
CG A:GLN483 3.8 41.5 1.0
NH1 A:ARG486 3.8 37.9 1.0
CZ A:ARG486 3.8 50.6 1.0
OH A:TYR593 4.0 43.7 1.0
OE1 A:GLN483 4.0 63.0 1.0
CD A:GLN483 4.0 59.4 1.0
C16 A:KMD803 4.1 77.0 1.0
CB A:GLN483 4.4 38.0 1.0
CZ A:TYR567 4.4 45.2 1.0
CG A:ARG486 4.5 44.6 1.0
NH2 A:ARG486 4.7 48.5 1.0
CE1 A:TYR567 4.8 38.1 1.0
C09 A:KMD803 4.9 59.8 1.0
C17 A:KMD803 4.9 71.9 1.0
O A:ILE485 4.9 39.4 1.0
NE2 A:GLN483 4.9 67.3 1.0
O A:HOH1074 5.0 52.6 1.0

Fluorine binding site 2 out of 2 in 6ng5

Go back to Fluorine Binding Sites List in 6ng5
Fluorine binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-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-(3-Fluoro-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:96.4
occ:1.00
F13 B:KMD803 0.0 96.4 1.0
C13 B:KMD803 1.4 97.2 1.0
C14 B:KMD803 2.4 99.0 1.0
C12 B:KMD803 2.4 90.1 1.0
OH B:TYR567 2.8 57.9 1.0
CG B:GLN483 3.6 64.1 1.0
NE B:ARG486 3.6 66.2 1.0
C15 B:KMD803 3.6 99.6 1.0
C11 B:KMD803 3.7 85.7 1.0
OH B:TYR593 3.8 47.1 1.0
CZ B:TYR567 3.9 52.8 1.0
CD B:ARG486 3.9 65.7 1.0
CZ B:ARG486 4.0 68.5 1.0
CB B:GLN483 4.0 57.3 1.0
CD B:GLN483 4.0 81.0 1.0
OE1 B:GLN483 4.1 85.0 1.0
C16 B:KMD803 4.2 95.9 1.0
CG B:ARG486 4.2 57.6 1.0
O B:ILE485 4.2 47.5 1.0
CE1 B:TYR567 4.3 43.0 1.0
NH2 B:ARG486 4.4 75.4 1.0
NH1 B:ARG486 4.5 55.9 1.0
O B:HOH962 4.7 43.0 1.0
NE2 B:GLN483 4.9 80.0 1.0
C17 B:KMD803 4.9 98.2 1.0
C09 B:KMD803 4.9 68.9 1.0
O B:HOH1037 4.9 87.6 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 13:23:42 2025

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