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Fluorine in PDB 6auz: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl) 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)Propyl) 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)Propyl) 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)Propyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6auz 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) 50.02 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.280, 122.030, 164.500, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 24.3

Other elements in 6auz:

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

Fluorine binding site 1 out of 2 in 6auz

Go back to Fluorine Binding Sites List in 6auz
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)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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:70.7
occ:1.00
 F13 A:W68803 0.0 70.7 1.0
C13 A:W68803 1.3 68.5 1.0
C12 A:W68803 2.4 64.8 1.0
C14 A:W68803 2.4 67.2 1.0
OH A:TYR567 2.5 47.4 1.0
CD A:ARG486 2.9 39.9 1.0
NE A:ARG486 3.2 45.7 1.0
O A:HOH959 3.4 46.1 1.0
C11 A:W68803 3.6 60.3 1.0
C15 A:W68803 3.6 66.3 1.0
CZ A:ARG486 3.7 42.8 1.0
OH A:TYR593 3.7 37.2 1.0
CZ A:TYR567 3.8 37.6 1.0
NH1 A:ARG486 3.8 36.5 1.0
CG A:GLN483 4.0 43.7 1.0
C16 A:W68803 4.1 64.5 1.0
CE1 A:TYR567 4.2 32.8 1.0
OE1 A:GLN483 4.2 56.6 1.0
CD A:GLN483 4.3 49.2 1.0
CG A:ARG486 4.4 40.5 1.0
CB A:GLN483 4.4 37.1 1.0
O A:ILE485 4.4 35.2 1.0
NH2 A:ARG486 4.6 43.9 1.0
C09 A:W68803 4.8 49.7 1.0
C17 A:W68803 4.9 56.3 1.0
CE2 A:TYR567 4.9 39.1 1.0
O A:HOH997 4.9 32.9 1.0
O A:HOH990 4.9 35.5 1.0

Fluorine binding site 2 out of 2 in 6auz

Go back to Fluorine Binding Sites List in 6auz
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)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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:77.5
occ:1.00
 F13 B:W68803 0.0 77.5 1.0
C13 B:W68803 1.3 75.2 1.0
C12 B:W68803 2.4 71.1 1.0
C14 B:W68803 2.4 75.0 1.0
OH B:TYR567 2.7 56.6 1.0
NE B:ARG486 3.2 60.1 1.0
CD B:ARG486 3.3 59.2 1.0
CZ B:ARG486 3.5 59.8 1.0
C15 B:W68803 3.6 75.9 1.0
C11 B:W68803 3.6 64.4 1.0
CG B:GLN483 3.7 49.1 1.0
CG B:ARG486 3.8 56.9 1.0
CB B:GLN483 3.8 48.9 1.0
OE1 B:GLN483 3.9 58.0 1.0
CD B:GLN483 3.9 54.4 1.0
O B:HOH918 3.9 49.7 1.0
NH1 B:ARG486 4.0 50.1 1.0
CZ B:TYR567 4.0 45.0 1.0
NH2 B:ARG486 4.1 66.7 1.0
C16 B:W68803 4.1 72.8 1.0
O B:ILE485 4.2 42.9 1.0
OH B:TYR593 4.2 39.6 1.0
CE1 B:TYR567 4.4 45.1 1.0
O B:HOH940 4.7 38.1 1.0
NE2 B:GLN483 4.7 56.9 1.0
C09 B:W68803 4.9 49.9 1.0
CB B:ARG486 4.9 53.0 1.0
C17 B:W68803 4.9 76.4 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 17:43:16 2024

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