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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4-Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4-Trifluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngw 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) 55.62 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.034, 111.234, 164.404, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21.2

Other elements in 6ngw:

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

Fluorine binding site 1 out of 6 in 6ngw

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

b:0.1
occ:1.00
 F12 A:KMS803 0.0 0.1 1.0
C12 A:KMS803 1.3 1.0 1.0
C13 A:KMS803 2.3 0.9 1.0
C11 A:KMS803 2.4 0.6 1.0
O A:HOH1019 2.6 54.7 1.0
F13 A:KMS803 2.6 0.5 1.0
C08 A:KMS803 2.8 70.0 1.0
O2A A:HEM801 2.9 36.1 1.0
C09 A:KMS803 3.0 89.4 1.0
C14 A:KMS803 3.6 0.9 1.0
C16 A:KMS803 3.7 0.4 1.0
NE2 A:GLN478 3.7 60.6 1.0
CGA A:HEM801 3.8 48.4 1.0
C15 A:KMS803 4.1 0.0 1.0
C06 A:KMS803 4.2 52.4 1.0
CBA A:HEM801 4.3 50.0 1.0
O A:HOH945 4.3 42.6 1.0
OE1 A:GLU592 4.4 33.2 1.0
O A:HOH1076 4.5 54.0 1.0
O A:HOH932 4.6 42.7 1.0
F14 A:KMS803 4.6 0.6 1.0
CD A:GLN478 4.7 63.1 1.0
N01 A:KMS803 4.8 42.4 1.0
O1A A:HEM801 4.8 45.3 1.0
O A:HOH1090 5.0 38.4 1.0

Fluorine binding site 2 out of 6 in 6ngw

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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-(5-(3-(Dimethylamino)Propyl)-2,3,4-Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4-Trifluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.5
occ:1.00
 F13 A:KMS803 0.0 0.5 1.0
C13 A:KMS803 1.3 0.9 1.0
C14 A:KMS803 2.4 0.9 1.0
C12 A:KMS803 2.4 1.0 1.0
F12 A:KMS803 2.6 0.1 1.0
F14 A:KMS803 2.7 0.6 1.0
O A:HOH1093 3.5 70.6 1.0
O A:HOH945 3.5 42.6 1.0
C15 A:KMS803 3.6 0.0 1.0
C11 A:KMS803 3.6 0.6 1.0
O2A A:HEM801 3.8 36.1 1.0
C16 A:KMS803 4.1 0.4 1.0
NE2 A:GLN478 4.1 60.6 1.0
O A:HOH1090 4.3 38.4 1.0
O A:HOH1019 4.5 54.7 1.0
C17 A:KMS803 4.9 0.3 1.0
C09 A:KMS803 5.0 89.4 1.0

Fluorine binding site 3 out of 6 in 6ngw

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

b:0.6
occ:1.00
 F14 A:KMS803 0.0 0.6 1.0
C14 A:KMS803 1.3 0.9 1.0
C13 A:KMS803 2.3 0.9 1.0
C15 A:KMS803 2.4 0.0 1.0
F13 A:KMS803 2.7 0.5 1.0
O A:HOH1093 2.8 70.6 1.0
C17 A:KMS803 2.8 0.3 1.0
C19 A:KMS803 2.9 0.6 1.0
C21 A:KMS803 3.3 0.0 1.0
C18 A:KMS803 3.4 0.7 1.0
C12 A:KMS803 3.6 1.0 1.0
C16 A:KMS803 3.6 0.4 1.0
N20 A:KMS803 3.7 0.5 1.0
C11 A:KMS803 4.1 0.6 1.0
C22 A:KMS803 4.5 0.4 1.0
F12 A:KMS803 4.6 0.1 1.0
O A:HOH945 4.7 42.6 1.0
O2D A:HEM801 4.9 53.2 1.0

Fluorine binding site 4 out of 6 in 6ngw

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

b:0.3
occ:1.00
 F12 B:KMS803 0.0 0.3 1.0
C12 B:KMS803 1.4 1.0 1.0
C13 B:KMS803 2.3 0.2 1.0
C11 B:KMS803 2.4 0.7 1.0
O B:HOH962 2.5 55.8 1.0
F13 B:KMS803 2.6 0.8 1.0
C08 B:KMS803 2.8 73.0 1.0
C09 B:KMS803 3.1 90.0 1.0
O2A B:HEM801 3.2 40.3 1.0
NE2 B:GLN478 3.4 56.4 1.0
C14 B:KMS803 3.6 0.9 1.0
C16 B:KMS803 3.7 0.5 1.0
CGA B:HEM801 4.0 38.6 1.0
C15 B:KMS803 4.2 0.4 1.0
C06 B:KMS803 4.2 57.0 1.0
O B:HOH980 4.2 34.9 1.0
CBA B:HEM801 4.3 39.7 1.0
OE1 B:GLU592 4.3 30.8 1.0
CD B:GLN478 4.5 56.3 1.0
O B:HOH919 4.6 66.1 1.0
O B:HOH1110 4.6 37.0 1.0
O B:HOH935 4.6 52.7 1.0
F14 B:KMS803 4.6 0.4 1.0
O B:HOH1024 4.8 80.9 1.0
N01 B:KMS803 4.8 40.5 1.0
O B:HOH1163 4.9 74.8 1.0

Fluorine binding site 5 out of 6 in 6ngw

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

b:0.8
occ:1.00
 F13 B:KMS803 0.0 0.8 1.0
C13 B:KMS803 1.3 0.2 1.0
C12 B:KMS803 2.4 1.0 1.0
C14 B:KMS803 2.4 0.9 1.0
F12 B:KMS803 2.6 0.3 1.0
F14 B:KMS803 2.6 0.4 1.0
O B:HOH1163 3.1 74.8 1.0
O B:HOH1024 3.1 80.9 1.0
NE2 B:GLN478 3.4 56.4 1.0
C11 B:KMS803 3.6 0.7 1.0
C15 B:KMS803 3.6 0.4 1.0
O B:HOH995 4.0 65.3 1.0
C16 B:KMS803 4.1 0.5 1.0
O2A B:HEM801 4.2 40.3 1.0
O B:HOH935 4.3 52.7 1.0
O B:HOH1000 4.4 54.5 1.0
O B:HOH962 4.5 55.8 1.0
O B:HOH1140 4.6 39.8 1.0
NH1 B:ARG481 4.6 46.2 1.0
O B:HOH919 4.6 66.1 1.0
CD B:GLN478 4.7 56.3 1.0
NH2 B:ARG481 4.9 65.4 1.0
CZ B:ARG481 4.9 56.1 1.0
C17 B:KMS803 5.0 0.9 1.0
C09 B:KMS803 5.0 90.0 1.0

Fluorine binding site 6 out of 6 in 6ngw

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

b:0.4
occ:1.00
 F14 B:KMS803 0.0 0.4 1.0
C14 B:KMS803 1.3 0.9 1.0
C13 B:KMS803 2.3 0.2 1.0
C15 B:KMS803 2.4 0.4 1.0
F13 B:KMS803 2.6 0.8 1.0
C18 B:KMS803 2.9 0.8 1.0
O B:HOH1163 2.9 74.8 1.0
C21 B:KMS803 3.0 84.2 1.0
C17 B:KMS803 3.0 0.9 1.0
C19 B:KMS803 3.1 0.3 1.0
O B:HOH1024 3.2 80.9 1.0
O B:HOH1000 3.3 54.5 1.0
N20 B:KMS803 3.5 96.5 1.0
C12 B:KMS803 3.6 1.0 1.0
C16 B:KMS803 3.7 0.5 1.0
C11 B:KMS803 4.1 0.7 1.0
C22 B:KMS803 4.2 96.7 1.0
F12 B:KMS803 4.6 0.3 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Thu Aug 1 22:54:05 2024

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