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Fluorine in PDB 6aut: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-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-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6aut 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) 46.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.060, 110.980, 164.440, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 23.5

Other elements in 6aut:

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

Fluorine binding site 1 out of 2 in 6aut

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

b:86.0
occ:1.00
 F13 A:W69803 0.0 86.0 1.0
C13 A:W69803 1.3 91.5 1.0
C12 A:W69803 2.4 88.9 1.0
C14 A:W69803 2.4 99.7 1.0
OH A:TYR562 2.8 42.5 1.0
NE A:ARG481 3.2 53.2 1.0
CG A:GLN478 3.5 52.0 1.0
CD A:ARG481 3.6 49.2 1.0
O A:HOH925 3.6 25.9 1.0
C11 A:W69803 3.6 88.3 1.0
CG A:ARG481 3.7 42.8 1.0
C15 A:W69803 3.7 0.6 1.0
CZ A:ARG481 3.7 55.3 1.0
OE1 A:GLN478 3.7 78.5 1.0
CD A:GLN478 3.7 70.2 1.0
CB A:GLN478 4.1 41.0 1.0
NH2 A:ARG481 4.1 57.8 1.0
C16 A:W69803 4.1 97.7 1.0
CZ A:TYR562 4.1 43.9 1.0
NH1 A:ARG481 4.3 50.8 1.0
OH A:TYR588 4.4 26.7 1.0
NE2 A:GLN478 4.5 65.9 1.0
O A:ILE480 4.7 38.8 1.0
CE1 A:TYR562 4.8 36.6 1.0
C09 A:W69803 4.9 70.5 1.0
C17 A:W69803 5.0 0.3 1.0
O A:HOH974 5.0 32.9 1.0

Fluorine binding site 2 out of 2 in 6aut

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

b:67.2
occ:1.00
 F13 B:W69803 0.0 67.2 1.0
C13 B:W69803 1.3 68.3 1.0
C12 B:W69803 2.4 67.1 1.0
C14 B:W69803 2.4 71.1 1.0
NE B:ARG481 2.8 46.2 1.0
OH B:TYR562 3.2 31.0 1.0
CZ B:ARG481 3.3 49.1 1.0
CG B:GLN478 3.4 38.8 1.0
CD B:ARG481 3.4 46.0 1.0
OE1 B:GLN478 3.4 64.8 1.0
CD B:GLN478 3.4 56.9 1.0
CG B:ARG481 3.4 39.3 1.0
O B:HOH977 3.6 29.8 1.0
NH2 B:ARG481 3.6 61.6 1.0
C11 B:W69803 3.6 63.7 1.0
C15 B:W69803 3.7 67.8 1.0
CB B:GLN478 3.9 33.8 1.0
NH1 B:ARG481 4.1 39.0 1.0
C16 B:W69803 4.1 69.2 1.0
NE2 B:GLN478 4.2 53.1 1.0
OH B:TYR588 4.4 21.7 1.0
CZ B:TYR562 4.5 26.6 1.0
O B:ILE480 4.7 30.6 1.0
C09 B:W69803 4.9 47.9 1.0
CB B:ARG481 4.9 31.6 1.0
C17 B:W69803 5.0 64.8 1.0
CE1 B:TYR562 5.0 27.3 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 17:42:40 2024

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