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Fluorine in PDB 6av2: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av2 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) 50.17 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.210, 121.490, 165.270, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 22.5

Other elements in 6av2:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6av2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 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-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6av2

Go back to Fluorine Binding Sites List in 6av2
Fluorine binding site 1 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:1.0
occ:1.00
 F20 A:BY7803 0.0 1.0 1.0
C17 A:BY7803 1.3 0.2 1.0
F18 A:BY7803 2.1 0.5 1.0
F19 A:BY7803 2.2 0.2 1.0
C13 A:BY7803 2.3 0.2 1.0
O A:HOH912 3.0 40.8 1.0
C12 A:BY7803 3.1 92.2 1.0
O1A A:HEM801 3.3 38.5 1.0
C14 A:BY7803 3.3 0.7 1.0
CGA A:HEM801 3.4 45.5 1.0
O2A A:HEM801 3.5 47.0 1.0
O A:HOH930 3.6 54.1 1.0
CG A:ARG601 3.9 28.9 1.0
CB A:ARG601 4.0 34.4 1.0
CB A:GLU597 4.0 20.6 1.0
CG A:GLU597 4.2 27.9 1.0
CA A:GLU597 4.2 24.4 1.0
O A:GLU597 4.2 33.4 1.0
OE1 A:GLU597 4.3 34.6 1.0
CBA A:HEM801 4.4 37.4 1.0
C11 A:BY7803 4.4 81.3 1.0
C15 A:BY7803 4.5 97.3 1.0
NH1 A:ARG601 4.5 40.8 1.0
C A:GLU597 4.6 30.4 1.0
O A:HOH994 4.7 32.6 1.0
O A:HOH1000 4.8 41.7 1.0
CD A:GLU597 4.8 34.1 1.0
C16 A:BY7803 4.9 88.7 1.0

Fluorine binding site 2 out of 6 in 6av2

Go back to Fluorine Binding Sites List in 6av2
Fluorine binding site 2 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.5
occ:1.00
 F18 A:BY7803 0.0 0.5 1.0
C17 A:BY7803 1.3 0.2 1.0
F20 A:BY7803 2.1 1.0 1.0
F19 A:BY7803 2.2 0.2 1.0
C13 A:BY7803 2.3 0.2 1.0
C14 A:BY7803 2.7 0.7 1.0
OD1 A:ASP602 3.2 43.6 1.0
CB A:ARG601 3.6 34.4 1.0
NH1 A:ARG608 3.6 37.9 1.0
C12 A:BY7803 3.6 92.2 1.0
O A:HOH1016 3.9 33.8 1.0
O A:GLU597 4.0 33.4 1.0
O A:HOH1000 4.0 41.7 1.0
CG A:ASP602 4.0 38.5 1.0
C15 A:BY7803 4.1 97.3 1.0
O A:HOH930 4.1 54.1 1.0
CG A:ARG601 4.4 28.9 1.0
OD2 A:ASP602 4.4 38.3 1.0
N A:ASP602 4.5 38.5 1.0
C11 A:BY7803 4.8 81.3 1.0
CZ A:ARG608 4.8 42.0 1.0
C A:ARG601 4.8 39.9 1.0
O A:HOH975 4.8 48.0 1.0
CA A:ARG601 4.8 33.3 1.0
C A:GLU597 4.8 30.4 1.0
O A:HOH912 4.9 40.8 1.0
C16 A:BY7803 4.9 88.7 1.0
O2A A:HEM801 5.0 47.0 1.0
C22 A:BY7803 5.0 0.8 1.0

Fluorine binding site 3 out of 6 in 6av2

Go back to Fluorine Binding Sites List in 6av2
Fluorine binding site 3 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.2
occ:1.00
 F19 A:BY7803 0.0 0.2 1.0
C17 A:BY7803 1.3 0.2 1.0
F20 A:BY7803 2.2 1.0 1.0
F18 A:BY7803 2.2 0.5 1.0
C13 A:BY7803 2.3 0.2 1.0
C12 A:BY7803 2.8 92.2 1.0
O A:HOH1000 2.8 41.7 1.0
O A:GLU597 3.1 33.4 1.0
CB A:GLU597 3.2 20.6 1.0
C A:GLU597 3.5 30.4 1.0
C14 A:BY7803 3.5 0.7 1.0
CA A:GLU597 3.5 24.4 1.0
OD1 A:ASP602 3.6 43.6 1.0
OD2 A:ASP602 3.6 38.3 1.0
CG A:ASP602 3.9 38.5 1.0
CG A:GLU597 4.0 27.9 1.0
OE1 A:GLU597 4.1 34.6 1.0
C11 A:BY7803 4.2 81.3 1.0
CB A:ARG601 4.4 34.4 1.0
CD A:GLU597 4.4 34.1 1.0
O A:HOH912 4.5 40.8 1.0
CE2 A:TYR593 4.5 28.4 1.0
N A:ILE598 4.5 27.3 1.0
C15 A:BY7803 4.7 97.3 1.0
C16 A:BY7803 4.9 88.7 1.0
CG A:ARG601 4.9 28.9 1.0
O A:HOH975 4.9 48.0 1.0
N A:ASP602 5.0 38.5 1.0
N A:GLU597 5.0 28.7 1.0

Fluorine binding site 4 out of 6 in 6av2

Go back to Fluorine Binding Sites List in 6av2
Fluorine binding site 4 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:94.3
occ:1.00
 F20 B:BY7803 0.0 94.3 1.0
C17 B:BY7803 1.3 95.3 1.0
F18 B:BY7803 2.1 99.8 1.0
F19 B:BY7803 2.2 95.7 1.0
C13 B:BY7803 2.3 92.8 1.0
C12 B:BY7803 2.9 83.8 1.0
O1A B:HEM801 3.1 51.5 1.0
CGA B:HEM801 3.2 54.3 1.0
O2A B:HEM801 3.4 59.8 1.0
C14 B:BY7803 3.5 93.3 1.0
CG B:ARG601 3.8 39.1 1.0
CB B:GLU597 3.9 25.9 1.0
CG B:GLU597 3.9 29.7 1.0
CA B:GLU597 4.0 33.2 1.0
CB B:ARG601 4.0 35.2 1.0
CBA B:HEM801 4.0 45.0 1.0
OE1 B:GLU597 4.1 34.1 1.0
C11 B:BY7803 4.2 76.8 1.0
O B:GLU597 4.3 38.8 1.0
O B:HOH990 4.5 39.4 1.0
CD B:GLU597 4.6 37.4 1.0
C B:GLU597 4.6 32.2 1.0
NH1 B:ARG601 4.6 33.3 1.0
C15 B:BY7803 4.6 90.0 1.0
O B:HOH934 4.8 36.6 1.0
C16 B:BY7803 4.9 84.7 1.0

Fluorine binding site 5 out of 6 in 6av2

Go back to Fluorine Binding Sites List in 6av2
Fluorine binding site 5 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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 5 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:99.8
occ:1.00
 F18 B:BY7803 0.0 99.8 1.0
C17 B:BY7803 1.3 95.3 1.0
F20 B:BY7803 2.1 94.3 1.0
F19 B:BY7803 2.2 95.7 1.0
C13 B:BY7803 2.3 92.8 1.0
C14 B:BY7803 2.6 93.3 1.0
CB B:ARG601 3.2 35.2 1.0
C12 B:BY7803 3.6 83.8 1.0
CG B:ARG601 3.7 39.1 1.0
O B:HOH981 3.8 52.9 1.0
C15 B:BY7803 4.0 90.0 1.0
NH1 B:ARG601 4.2 33.3 1.0
O2A B:HEM801 4.2 59.8 1.0
CZ B:ARG601 4.2 38.5 1.0
OD1 B:ASP602 4.3 44.5 1.0
O1A B:HEM801 4.4 51.5 1.0
NH1 B:ARG608 4.4 40.0 1.0
O B:GLU597 4.5 38.8 1.0
NE B:ARG601 4.5 35.5 1.0
O B:HOH963 4.5 56.3 1.0
CGA B:HEM801 4.5 54.3 1.0
CA B:ARG601 4.6 45.5 1.0
NH2 B:ARG601 4.7 40.4 1.0
CD B:ARG601 4.7 39.5 1.0
C11 B:BY7803 4.7 76.8 1.0
C16 B:BY7803 4.9 84.7 1.0
C21 B:BY7803 4.9 91.9 1.0
C B:ARG601 4.9 49.8 1.0
C23 B:BY7803 5.0 95.0 1.0
N B:ASP602 5.0 45.4 1.0

Fluorine binding site 6 out of 6 in 6av2

Go back to Fluorine Binding Sites List in 6av2
Fluorine binding site 6 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)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 6 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:95.7
occ:1.00
 F19 B:BY7803 0.0 95.7 1.0
C17 B:BY7803 1.3 95.3 1.0
F18 B:BY7803 2.2 99.8 1.0
F20 B:BY7803 2.2 94.3 1.0
C13 B:BY7803 2.3 92.8 1.0
O B:GLU597 2.8 38.8 1.0
C12 B:BY7803 3.0 83.8 1.0
OD1 B:ASP602 3.3 44.5 1.0
C14 B:BY7803 3.3 93.3 1.0
O B:HOH1013 3.4 46.1 1.0
C B:GLU597 3.5 32.2 1.0
CB B:ARG601 3.5 35.2 1.0
CA B:GLU597 3.6 33.2 1.0
CB B:GLU597 3.6 25.9 1.0
CG B:ASP602 3.7 43.1 1.0
OD2 B:ASP602 3.8 45.5 1.0
O B:HOH963 3.9 56.3 1.0
CG B:ARG601 4.1 39.1 1.0
C11 B:BY7803 4.3 76.8 1.0
N B:ASP602 4.3 45.4 1.0
CG B:GLU597 4.5 29.7 1.0
C15 B:BY7803 4.5 90.0 1.0
N B:ILE598 4.6 31.5 1.0
OE1 B:GLU597 4.7 34.1 1.0
CA B:ARG601 4.7 45.5 1.0
NH1 B:ARG608 4.8 40.0 1.0
C B:ARG601 4.8 49.8 1.0
CB B:ASP602 4.9 39.2 1.0
C16 B:BY7803 4.9 84.7 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 17:44:25 2024

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