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Fluorine in PDB 6ng4: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-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-(Pyrrolidin-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-(Pyrrolidin-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-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng4 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) 38.85 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.393, 121.629, 164.007, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.5

Other elements in 6ng4:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-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-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng4). 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-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ng4

Go back to Fluorine Binding Sites List in 6ng4
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-(Pyrrolidin-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-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:70.3
occ:1.00
F13 A:KMA804 0.0 70.3 1.0
C13 A:KMA804 1.3 70.9 1.0
C12 A:KMA804 2.3 62.4 1.0
C14 A:KMA804 2.4 67.8 1.0
CD A:ARG486 3.0 46.2 1.0
OH A:TYR567 3.1 50.5 1.0
O A:HOH1015 3.2 52.2 1.0
NE A:ARG486 3.2 48.9 1.0
CZ A:ARG486 3.5 45.9 1.0
C11 A:KMA804 3.6 60.1 1.0
NH1 A:ARG486 3.6 40.2 1.0
C15 A:KMA804 3.7 73.3 1.0
OH A:TYR593 3.9 38.7 1.0
CG A:GLN483 3.9 42.8 1.0
CD A:GLN483 4.1 53.7 1.0
OE1 A:GLN483 4.1 55.2 1.0
C16 A:KMA804 4.1 65.8 1.0
CZ A:TYR567 4.3 47.4 1.0
NH2 A:ARG486 4.4 46.3 1.0
CB A:GLN483 4.4 33.8 1.0
CG A:ARG486 4.5 44.8 1.0
CE1 A:TYR567 4.8 43.2 1.0
O A:ILE485 4.8 36.9 1.0
NE2 A:GLN483 4.8 47.6 1.0
C09 A:KMA804 4.8 44.8 1.0
C17 A:KMA804 4.9 75.0 1.0

Fluorine binding site 2 out of 2 in 6ng4

Go back to Fluorine Binding Sites List in 6ng4
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-(Pyrrolidin-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-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:77.0
occ:1.00
F13 B:KMA803 0.0 77.0 1.0
C13 B:KMA803 1.3 80.4 1.0
C14 B:KMA803 2.4 80.1 1.0
C12 B:KMA803 2.4 73.6 1.0
OH B:TYR567 2.7 51.1 1.0
O B:HOH928 3.5 49.8 1.0
NE B:ARG486 3.5 62.5 1.0
C15 B:KMA803 3.6 77.0 1.0
C11 B:KMA803 3.7 70.4 1.0
CZ B:ARG486 3.8 63.1 1.0
CD B:ARG486 3.8 61.8 1.0
CG B:GLN483 3.8 62.3 1.0
OH B:TYR593 3.9 41.8 1.0
CZ B:TYR567 4.0 49.0 1.0
OE1 B:GLN483 4.1 74.0 1.0
C16 B:KMA803 4.1 71.7 1.0
NH1 B:ARG486 4.2 48.6 1.0
CD B:GLN483 4.2 75.6 1.0
CB B:GLN483 4.2 53.5 1.0
NH2 B:ARG486 4.2 66.1 1.0
CG B:ARG486 4.3 58.9 1.0
CE1 B:TYR567 4.4 44.7 1.0
O B:ILE485 4.5 45.4 1.0
C17 B:KMA803 4.8 80.5 1.0
C09 B:KMA803 4.9 47.0 1.0
O B:HOH976 4.9 44.1 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 13:23:40 2025

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