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Fluorine in PDB 6ng6: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-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 (S)-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 (S)-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 (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng6 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) 49.89 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.118, 121.389, 164.168, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23

Other elements in 6ng6:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-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 (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng6). 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 (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ng6

Go back to Fluorine Binding Sites List in 6ng6
Fluorine binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-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 (S)-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:F803

b:0.8
occ:1.00
 F13 A:KL4803 0.0 0.8 1.0
C13 A:KL4803 1.3 0.8 1.0
C14 A:KL4803 2.4 0.9 1.0
C12 A:KL4803 2.4 0.2 1.0
NE2 A:GLN483 2.7 81.3 1.0
OH A:TYR593 3.0 42.6 1.0
CD A:GLN483 3.6 72.7 1.0
C11 A:KL4803 3.6 0.0 1.0
C15 A:KL4803 3.6 0.4 1.0
CG A:GLN483 3.7 45.3 1.0
CA A:PRO570 3.8 34.6 1.0
CB A:PRO570 3.8 25.8 1.0
CZ A:TYR593 3.9 37.9 1.0
O A:HOH901 4.0 55.5 1.0
OH A:TYR567 4.1 49.4 1.0
C16 A:KL4803 4.1 0.1 1.0
O A:HOH995 4.2 40.0 1.0
CE2 A:TYR593 4.2 38.3 1.0
CE1 A:TYR567 4.2 35.2 1.0
CB A:GLN483 4.3 34.8 1.0
N A:ALA571 4.3 33.4 1.0
C A:PRO570 4.5 35.2 1.0
OE1 A:GLN483 4.7 81.6 1.0
CZ A:TYR567 4.7 37.5 1.0
C09 A:KL4803 4.9 86.0 1.0
C17 A:KL4803 4.9 0.8 1.0
CE1 A:TYR593 4.9 35.0 1.0
O A:ILE485 5.0 34.1 1.0
N A:PRO570 5.0 34.5 1.0

Fluorine binding site 2 out of 2 in 6ng6

Go back to Fluorine Binding Sites List in 6ng6
Fluorine binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-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 (S)-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:F804

b:0.3
occ:1.00
 F13 B:KL4804 0.0 0.3 1.0
C13 B:KL4804 1.3 96.6 1.0
C12 B:KL4804 2.4 82.0 1.0
C14 B:KL4804 2.4 99.4 1.0
OE1 B:GLN483 2.8 86.0 1.0
OH B:TYR593 3.1 43.8 1.0
CD B:GLN483 3.2 84.4 1.0
CB B:PRO570 3.4 29.8 1.0
CA B:PRO570 3.5 35.6 1.0
C11 B:KL4804 3.6 74.5 1.0
NE2 B:GLN483 3.6 85.7 1.0
C15 B:KL4804 3.6 97.9 1.0
CZ B:TYR593 3.7 41.7 1.0
O B:HOH901 3.9 59.5 1.0
CE2 B:TYR593 4.0 30.3 1.0
CG B:GLN483 4.1 70.0 1.0
N B:ALA571 4.1 38.4 1.0
C16 B:KL4804 4.1 87.5 1.0
OH B:TYR567 4.2 52.9 1.0
C B:PRO570 4.2 37.5 1.0
O B:HOH957 4.3 37.4 1.0
CE1 B:TYR567 4.3 39.0 1.0
CB B:GLN483 4.6 59.3 1.0
CE1 B:TYR593 4.7 40.6 1.0
CZ B:TYR567 4.8 43.9 1.0
N B:PRO570 4.8 39.0 1.0
C09 B:KL4804 4.8 60.9 1.0
C17 B:KL4804 4.9 0.5 1.0
CG B:PRO570 4.9 35.8 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: Thu Aug 1 22:34:33 2024

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