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Fluorine in PDB 6aur: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4-Methylpyridin- 2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4-Methylpyridin- 2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4-Methylpyridin- 2-Amine, PDB code: 6aur 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) 45.37 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.170, 110.900, 164.230, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.3

Other elements in 6aur:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4-Methylpyridin- 2-Amine (pdb code 6aur). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4-Methylpyridin- 2-Amine, PDB code: 6aur:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6aur

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

b:62.1
occ:1.00
 F13 A:W68803 0.0 62.1 1.0
C13 A:W68803 1.3 55.7 1.0
C12 A:W68803 2.4 49.1 1.0
C14 A:W68803 2.4 61.9 1.0
OH A:TYR562 2.7 34.5 1.0
NE A:ARG481 3.4 47.4 1.0
O A:HOH931 3.4 22.2 1.0
CD A:ARG481 3.6 45.6 1.0
C11 A:W68803 3.6 52.5 1.0
C15 A:W68803 3.6 58.6 1.0
CG A:GLN478 3.7 41.5 1.0
CG A:ARG481 3.7 43.0 1.0
CZ A:ARG481 3.8 47.6 1.0
CZ A:TYR562 3.9 31.6 1.0
OH A:TYR588 3.9 24.2 1.0
CB A:GLN478 4.1 36.4 1.0
CD A:GLN478 4.1 45.3 1.0
C16 A:W68803 4.1 56.7 1.0
OE1 A:GLN478 4.3 43.4 1.0
NH1 A:ARG481 4.3 41.4 1.0
NH2 A:ARG481 4.3 53.8 1.0
O A:ILE480 4.4 28.9 1.0
CE1 A:TYR562 4.4 25.6 1.0
O A:HOH1051 4.7 27.9 1.0
NE2 A:GLN478 4.8 37.8 1.0
C09 A:W68803 4.9 43.5 1.0
C17 A:W68803 4.9 52.5 1.0

Fluorine binding site 2 out of 2 in 6aur

Go back to Fluorine Binding Sites List in 6aur
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:56.1
occ:1.00
 F13 B:W68803 0.0 56.1 1.0
C13 B:W68803 1.3 49.9 1.0
C12 B:W68803 2.4 43.3 1.0
C14 B:W68803 2.4 48.5 1.0
OH B:TYR562 2.8 25.9 1.0
NE B:ARG481 3.2 41.2 1.0
O B:HOH1005 3.5 21.2 1.0
CZ B:ARG481 3.5 37.4 1.0
CD B:ARG481 3.6 41.7 1.0
C11 B:W68803 3.6 42.2 1.0
C15 B:W68803 3.7 42.9 1.0
CG B:GLN478 3.7 26.9 1.0
CG B:ARG481 3.7 36.7 1.0
OE1 B:GLN478 3.9 43.0 1.0
CD B:GLN478 3.9 39.5 1.0
NH2 B:ARG481 4.0 47.5 1.0
CB B:GLN478 4.0 27.8 1.0
NH1 B:ARG481 4.0 30.5 1.0
OH B:TYR588 4.1 20.4 1.0
CZ B:TYR562 4.1 23.6 1.0
C16 B:W68803 4.1 43.6 1.0
O B:ILE480 4.3 19.9 1.0
CE1 B:TYR562 4.6 19.9 1.0
NE2 B:GLN478 4.8 36.4 1.0
C09 B:W68803 4.9 35.0 1.0
C17 B:W68803 4.9 34.8 1.0
O B:HOH935 5.0 18.6 1.0
O B:HOH1029 5.0 21.7 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Thu Aug 1 17:42:41 2024

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