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Fluorine in PDB 6auu: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-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-(Trifluoromethyl)Phenethyl)-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-(Trifluoromethyl)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-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6auu 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) 52.61 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.710, 111.060, 164.500, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24

Other elements in 6auu:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms

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

Fluorine binding site 1 out of 6 in 6auu

Go back to Fluorine Binding Sites List in 6auu
Fluorine binding site 1 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:96.9
occ:1.00
 F20 A:BY7803 0.0 96.9 1.0
C17 A:BY7803 1.3 98.0 1.0
F18 A:BY7803 2.1 92.1 1.0
F19 A:BY7803 2.2 98.2 1.0
C13 A:BY7803 2.4 97.7 1.0
O1A A:HEM801 2.8 56.9 1.0
C12 A:BY7803 2.9 88.0 1.0
CGA A:HEM801 3.2 71.1 1.0
O2A A:HEM801 3.4 80.2 1.0
C14 A:BY7803 3.5 95.3 1.0
CG A:ARG596 3.7 44.0 1.0
CG A:GLU592 3.8 34.8 1.0
CB A:GLU592 3.9 30.1 1.0
CB A:ARG596 3.9 33.6 1.0
CA A:GLU592 4.0 30.5 1.0
OE1 A:GLU592 4.1 36.0 1.0
O A:HOH967 4.3 36.2 1.0
CBA A:HEM801 4.3 62.5 1.0
C11 A:BY7803 4.3 78.2 1.0
O A:GLU592 4.3 44.0 1.0
CD A:GLU592 4.5 35.4 1.0
NH1 A:ARG596 4.5 34.2 1.0
O A:HOH945 4.5 30.9 1.0
C A:GLU592 4.6 39.0 1.0
C15 A:BY7803 4.7 90.5 1.0
N3 A:H4B802 4.8 53.9 1.0

Fluorine binding site 2 out of 6 in 6auu

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Fluorine binding site 2 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:92.1
occ:1.00
 F18 A:BY7803 0.0 92.1 1.0
C17 A:BY7803 1.3 98.0 1.0
F20 A:BY7803 2.1 96.9 1.0
F19 A:BY7803 2.1 98.2 1.0
C13 A:BY7803 2.3 97.7 1.0
C14 A:BY7803 2.7 95.3 1.0
CB A:ARG596 3.5 33.6 1.0
C12 A:BY7803 3.6 88.0 1.0
CG A:ARG596 3.7 44.0 1.0
O2A A:HEM801 3.7 80.2 1.0
NH1 A:ARG596 3.8 34.2 1.0
O A:HOH958 4.0 48.1 1.0
CZ A:ARG596 4.1 41.0 1.0
O1A A:HEM801 4.1 56.9 1.0
C15 A:BY7803 4.1 90.5 1.0
CGA A:HEM801 4.2 71.1 1.0
NE A:ARG596 4.5 37.4 1.0
NH2 A:ARG596 4.6 48.0 1.0
NH1 A:ARG603 4.6 38.0 1.0
O4 A:H4B802 4.7 50.8 1.0
CD A:ARG596 4.7 42.7 1.0
OD1 A:ASP597 4.8 42.8 1.0
C11 A:BY7803 4.8 78.2 1.0
O A:GLU592 4.8 44.0 1.0
O A:HOH967 4.9 36.2 1.0
CA A:ARG596 4.9 37.4 1.0
C16 A:BY7803 5.0 84.4 1.0

Fluorine binding site 3 out of 6 in 6auu

Go back to Fluorine Binding Sites List in 6auu
Fluorine binding site 3 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:98.2
occ:1.00
 F19 A:BY7803 0.0 98.2 1.0
C17 A:BY7803 1.3 98.0 1.0
F18 A:BY7803 2.1 92.1 1.0
F20 A:BY7803 2.2 96.9 1.0
C13 A:BY7803 2.3 97.7 1.0
C12 A:BY7803 3.1 88.0 1.0
O A:GLU592 3.2 44.0 1.0
C14 A:BY7803 3.3 95.3 1.0
OD1 A:ASP597 3.4 42.8 1.0
CL A:CL805 3.5 53.1 1.0
CB A:ARG596 3.6 33.6 1.0
C A:GLU592 3.9 39.0 1.0
CG A:ASP597 3.9 42.1 1.0
OD2 A:ASP597 3.9 42.5 1.0
CA A:GLU592 4.0 30.5 1.0
CB A:GLU592 4.0 30.1 1.0
CG A:ARG596 4.2 44.0 1.0
C11 A:BY7803 4.4 78.2 1.0
N A:ASP597 4.5 51.0 1.0
C15 A:BY7803 4.5 90.5 1.0
NH1 A:ARG603 4.6 38.0 1.0
CG A:GLU592 4.6 34.8 1.0
CA A:ARG596 4.8 37.4 1.0
O2A A:HEM801 4.8 80.2 1.0
OE1 A:GLU592 4.9 36.0 1.0
C A:ARG596 4.9 41.8 1.0
O1A A:HEM801 4.9 56.9 1.0
C16 A:BY7803 5.0 84.4 1.0

Fluorine binding site 4 out of 6 in 6auu

Go back to Fluorine Binding Sites List in 6auu
Fluorine binding site 4 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:81.7
occ:1.00
 F20 B:BY7803 0.0 81.7 1.0
C17 B:BY7803 1.3 78.5 1.0
F18 B:BY7803 2.1 79.5 1.0
F19 B:BY7803 2.1 66.2 1.0
C13 B:BY7803 2.4 78.2 1.0
O1A B:HEM801 2.6 66.9 1.0
C12 B:BY7803 2.9 70.8 1.0
CGA B:HEM801 3.1 70.9 1.0
O2A B:HEM801 3.4 82.3 1.0
C14 B:BY7803 3.5 74.7 1.0
CG B:ARG596 3.5 31.9 1.0
CG B:GLU592 3.9 29.2 1.0
CB B:ARG596 3.9 29.4 1.0
CB B:GLU592 4.0 25.4 1.0
NH1 B:ARG596 4.1 31.0 1.0
CA B:GLU592 4.1 29.5 1.0
CBA B:HEM801 4.1 65.4 1.0
O B:HOH966 4.2 29.2 1.0
OE1 B:GLU592 4.2 35.5 1.0
C11 B:BY7803 4.3 67.9 1.0
O B:GLU592 4.4 38.0 1.0
CD B:GLU592 4.6 34.6 1.0
O B:HOH931 4.7 30.6 1.0
C15 B:BY7803 4.7 67.8 1.0
CD B:ARG596 4.7 33.8 1.0
C B:GLU592 4.7 27.6 1.0
N3 B:H4B802 4.7 43.4 1.0
CZ B:ARG596 4.8 35.0 1.0
CAA B:HEM801 4.9 54.9 1.0
C16 B:BY7803 5.0 62.9 1.0

Fluorine binding site 5 out of 6 in 6auu

Go back to Fluorine Binding Sites List in 6auu
Fluorine binding site 5 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:79.5
occ:1.00
 F18 B:BY7803 0.0 79.5 1.0
C17 B:BY7803 1.3 78.5 1.0
F19 B:BY7803 2.1 66.2 1.0
F20 B:BY7803 2.1 81.7 1.0
C13 B:BY7803 2.3 78.2 1.0
C14 B:BY7803 2.7 74.7 1.0
NH1 B:ARG596 3.4 31.0 1.0
CB B:ARG596 3.5 29.4 1.0
O2A B:HEM801 3.6 82.3 1.0
C12 B:BY7803 3.6 70.8 1.0
CG B:ARG596 3.6 31.9 1.0
CZ B:ARG596 3.8 35.0 1.0
O B:HOH985 3.8 40.2 1.0
O1A B:HEM801 3.9 66.9 1.0
CGA B:HEM801 4.0 70.9 1.0
C15 B:BY7803 4.1 67.8 1.0
O B:HOH946 4.2 64.5 1.0
NH2 B:ARG596 4.3 31.6 1.0
NE B:ARG596 4.4 36.4 1.0
O4 B:H4B802 4.4 35.0 1.0
CD B:ARG596 4.6 33.8 1.0
NH1 B:ARG603 4.6 41.3 1.0
C11 B:BY7803 4.8 67.9 1.0
N3 B:H4B802 4.8 43.4 1.0
O B:HOH966 4.9 29.2 1.0
C16 B:BY7803 4.9 62.9 1.0
C21 B:BY7803 5.0 61.9 1.0

Fluorine binding site 6 out of 6 in 6auu

Go back to Fluorine Binding Sites List in 6auu
Fluorine binding site 6 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:66.2
occ:1.00
 F19 B:BY7803 0.0 66.2 1.0
C17 B:BY7803 1.3 78.5 1.0
F18 B:BY7803 2.1 79.5 1.0
F20 B:BY7803 2.1 81.7 1.0
C13 B:BY7803 2.3 78.2 1.0
C12 B:BY7803 3.1 70.8 1.0
C14 B:BY7803 3.3 74.7 1.0
CB B:ARG596 3.3 29.4 1.0
O B:GLU592 3.4 38.0 1.0
O B:HOH946 3.5 64.5 1.0
OD1 B:ASP597 3.5 38.5 1.0
CG B:ARG596 3.8 31.9 1.0
CL B:CL806 3.8 57.1 1.0
C B:GLU592 4.0 27.6 1.0
CG B:ASP597 4.0 42.9 1.0
CA B:GLU592 4.1 29.5 1.0
CB B:GLU592 4.1 25.4 1.0
OD2 B:ASP597 4.2 45.8 1.0
NH1 B:ARG603 4.3 41.3 1.0
C11 B:BY7803 4.4 67.9 1.0
N B:ASP597 4.4 36.1 1.0
C15 B:BY7803 4.5 67.8 1.0
CA B:ARG596 4.7 34.8 1.0
CG B:GLU592 4.7 29.2 1.0
O1A B:HEM801 4.7 66.9 1.0
O B:HOH985 4.8 40.2 1.0
C B:ARG596 4.9 33.3 1.0
O2A B:HEM801 4.9 82.3 1.0
CGA B:HEM801 5.0 70.9 1.0
C16 B:BY7803 5.0 62.9 1.0
OE1 B:GLU592 5.0 35.5 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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