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Fluorine in PDB 6ng1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)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 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)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 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng1 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) 49.97 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.240, 123.350, 163.980, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 25.6

Other elements in 6ng1:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)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 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng1). 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 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ng1

Go back to Fluorine Binding Sites List in 6ng1
Fluorine binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)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 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:73.3
occ:1.00
 F13 A:KLY803 0.0 73.3 1.0
C13 A:KLY803 1.3 65.0 1.0
C12 A:KLY803 2.4 57.6 1.0
C14 A:KLY803 2.4 63.8 1.0
OH A:TYR567 2.8 69.1 1.0
NE A:ARG486 3.3 58.8 1.0
CD A:ARG486 3.4 56.1 1.0
C11 A:KLY803 3.6 51.3 1.0
C15 A:KLY803 3.7 67.2 1.0
CZ A:ARG486 3.7 58.8 1.0
CG A:ARG486 3.7 45.7 1.0
OH A:TYR593 3.9 48.0 1.0
CZ A:TYR567 4.0 52.8 1.0
CG A:GLN483 4.0 41.2 1.0
NH1 A:ARG486 4.1 33.6 1.0
C16 A:KLY803 4.1 60.9 1.0
OE1 A:GLN483 4.2 55.1 1.0
CD A:GLN483 4.2 48.9 1.0
CB A:GLN483 4.2 37.2 1.0
O A:ILE485 4.3 44.5 1.0
NH2 A:ARG486 4.3 53.3 1.0
CE1 A:TYR567 4.4 43.8 1.0
C17 A:KLY803 4.7 65.2 1.0
C09 A:KLY803 4.8 39.5 1.0
CB A:ARG486 4.8 44.4 1.0
NE2 A:GLN483 4.9 52.2 1.0

Fluorine binding site 2 out of 2 in 6ng1

Go back to Fluorine Binding Sites List in 6ng1
Fluorine binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)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 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:68.3
occ:1.00
 F13 B:KLY803 0.0 68.3 1.0
C13 B:KLY803 1.3 67.2 1.0
C12 B:KLY803 2.4 63.1 1.0
C14 B:KLY803 2.4 67.0 1.0
OH B:TYR567 2.5 52.5 1.0
NE B:ARG486 3.4 61.8 1.0
CD B:ARG486 3.6 62.1 1.0
C11 B:KLY803 3.6 59.0 1.0
C15 B:KLY803 3.7 68.5 1.0
CZ B:ARG486 3.7 62.9 1.0
CZ B:TYR567 3.7 49.7 1.0
O B:HOH933 3.8 57.1 1.0
CG B:GLN483 3.9 42.8 1.0
CG B:ARG486 4.0 52.1 1.0
OH B:TYR593 4.0 44.3 1.0
O B:ILE485 4.0 42.8 1.0
OE1 B:GLN483 4.0 50.2 1.0
NH1 B:ARG486 4.1 49.1 1.0
CB B:GLN483 4.1 57.8 1.0
CE1 B:TYR567 4.1 55.6 1.0
C16 B:KLY803 4.1 66.8 1.0
CD B:GLN483 4.1 51.0 1.0
NH2 B:ARG486 4.2 72.3 1.0
O B:HOH918 4.4 36.4 1.0
C17 B:KLY803 4.7 74.4 1.0
CZ2 B:TRP566 4.8 45.9 1.0
C09 B:KLY803 4.8 47.0 1.0
CE2 B:TYR567 4.9 45.9 1.0
CB B:ARG486 4.9 47.6 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 13:23:06 2025

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