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Fluorine in PDB 6ngc: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6- Trifluorophenethyl)-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)-2,5,6- Trifluorophenethyl)-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)-2,5,6- Trifluorophenethyl)-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)-2,5,6- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngc 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) 38.54 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.070, 122.345, 164.315, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 6ngc:

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

Fluorine binding site 1 out of 6 in 6ngc

Go back to Fluorine Binding Sites List in 6ngc
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)-2,5,6- 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.4
occ:1.00
 F12 A:KMM803 0.0 0.4 1.0
C12 A:KMM803 1.4 0.6 1.0
C11 A:KMM803 2.3 92.4 1.0
C13 A:KMM803 2.4 0.4 1.0
C09 A:KMM803 2.6 73.7 1.0
OE1 A:GLN483 2.8 77.7 1.0
C17 A:KMM803 2.9 0.5 1.0
CD A:GLN483 3.1 60.8 1.0
C19 A:KMM803 3.1 0.2 1.0
O A:HOH1113 3.3 49.2 1.0
NE2 A:GLN483 3.4 62.1 1.0
C18 A:KMM803 3.5 0.4 1.0
C16 A:KMM803 3.6 0.1 1.0
C14 A:KMM803 3.6 0.7 1.0
O A:HOH921 3.7 58.7 1.0
CG A:GLN483 3.9 42.0 1.0
C21 A:KMM803 4.1 0.1 1.0
C08 A:KMM803 4.1 54.7 1.0
N20 A:KMM803 4.1 0.6 1.0
C15 A:KMM803 4.1 0.6 1.0
F16 A:KMM803 4.8 0.7 1.0
C06 A:KMM803 4.8 43.4 1.0
OH A:TYR593 4.9 33.8 1.0
CG2 A:VAL572 4.9 30.4 1.0
O2A A:HEM801 4.9 52.2 1.0
OE1 A:GLU597 5.0 34.5 1.0

Fluorine binding site 2 out of 6 in 6ngc

Go back to Fluorine Binding Sites List in 6ngc
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)-2,5,6- 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.8
occ:1.00
 F15 A:KMM803 0.0 0.8 1.0
C15 A:KMM803 1.3 0.6 1.0
C14 A:KMM803 2.4 0.7 1.0
C16 A:KMM803 2.4 0.1 1.0
O2D A:HEM801 2.4 43.8 1.0
F16 A:KMM803 2.7 0.7 1.0
CGD A:HEM801 3.5 40.1 1.0
C13 A:KMM803 3.6 0.4 1.0
C11 A:KMM803 3.7 92.4 1.0
O A:HOH967 3.9 57.7 1.0
CBD A:HEM801 3.9 30.1 1.0
C12 A:KMM803 4.1 0.6 1.0
O A:HOH1150 4.4 73.2 1.0
O1D A:HEM801 4.6 35.1 1.0
CE2 A:TYR711 4.7 48.1 1.0
CG2 A:VAL572 4.7 30.4 1.0
O2A A:HEM801 4.8 52.2 1.0
CH2 A:TRP683 4.8 44.0 1.0
C17 A:KMM803 4.8 0.5 1.0
OH A:TYR711 5.0 67.8 1.0

Fluorine binding site 3 out of 6 in 6ngc

Go back to Fluorine Binding Sites List in 6ngc
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)-2,5,6- 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.7
occ:1.00
 F16 A:KMM803 0.0 0.7 1.0
C16 A:KMM803 1.3 0.1 1.0
C15 A:KMM803 2.3 0.6 1.0
C11 A:KMM803 2.4 92.4 1.0
F15 A:KMM803 2.7 0.8 1.0
C08 A:KMM803 2.8 54.7 1.0
CBD A:HEM801 3.1 30.1 1.0
C09 A:KMM803 3.1 73.7 1.0
O2D A:HEM801 3.3 43.8 1.0
O2A A:HEM801 3.6 52.2 1.0
C14 A:KMM803 3.6 0.7 1.0
CGD A:HEM801 3.6 40.1 1.0
C12 A:KMM803 3.6 0.6 1.0
CG2 A:VAL572 3.9 30.4 1.0
C13 A:KMM803 4.1 0.4 1.0
CHA A:HEM801 4.1 29.9 1.0
C06 A:KMM803 4.1 43.4 1.0
CAD A:HEM801 4.2 31.0 1.0
CBA A:HEM801 4.2 41.6 1.0
CGA A:HEM801 4.3 54.6 1.0
C4D A:HEM801 4.4 28.0 1.0
C3D A:HEM801 4.4 34.3 1.0
CZ3 A:TRP683 4.5 41.6 1.0
C05 A:KMM803 4.6 36.6 1.0
F12 A:KMM803 4.8 0.4 1.0
O1D A:HEM801 4.8 35.1 1.0
C1A A:HEM801 4.8 31.0 1.0
CH2 A:TRP683 5.0 44.0 1.0

Fluorine binding site 4 out of 6 in 6ngc

Go back to Fluorine Binding Sites List in 6ngc
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)-2,5,6- 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:1.0
occ:1.00
 F12 B:KMM804 0.0 1.0 1.0
C12 B:KMM804 1.4 0.5 1.0
O B:HOH1015 2.1 81.5 1.0
C11 B:KMM804 2.3 97.2 1.0
C13 B:KMM804 2.4 0.9 1.0
C09 B:KMM804 2.6 74.4 1.0
NE2 B:GLN483 2.9 70.5 1.0
C18 B:KMM804 2.9 0.7 1.0
C17 B:KMM804 3.1 0.1 1.0
C19 B:KMM804 3.3 0.8 1.0
O B:HOH914 3.5 55.9 1.0
N20 B:KMM804 3.6 99.4 1.0
C16 B:KMM804 3.6 0.5 1.0
C14 B:KMM804 3.7 0.8 1.0
O B:HOH1064 3.7 46.8 1.0
C08 B:KMM804 3.9 64.9 1.0
O2A B:HEM802 4.0 70.7 1.0
CD B:GLN483 4.1 69.4 1.0
C15 B:KMM804 4.1 0.6 1.0
C21 B:KMM804 4.3 0.1 1.0
OE1 B:GLU597 4.4 44.1 1.0
OE1 B:GLN483 4.6 69.5 1.0
F16 B:KMM804 4.7 0.7 1.0
C22 B:KMM804 4.8 97.8 1.0
CGA B:HEM802 4.8 58.3 1.0
C06 B:KMM804 4.9 53.2 1.0

Fluorine binding site 5 out of 6 in 6ngc

Go back to Fluorine Binding Sites List in 6ngc
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)-2,5,6- 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:0.8
occ:1.00
 F15 B:KMM804 0.0 0.8 1.0
C15 B:KMM804 1.3 0.6 1.0
C16 B:KMM804 2.4 0.5 1.0
C14 B:KMM804 2.4 0.8 1.0
F16 B:KMM804 2.7 0.7 1.0
O2D B:HEM802 2.9 46.4 1.0
C11 B:KMM804 3.6 97.2 1.0
C13 B:KMM804 3.6 0.9 1.0
CGD B:HEM802 3.9 46.5 1.0
CBD B:HEM802 3.9 37.2 1.0
C12 B:KMM804 4.1 0.5 1.0
O2A B:HEM802 4.4 70.7 1.0
C17 B:KMM804 4.8 0.1 1.0
CG2 B:VAL572 4.9 31.2 1.0
CE2 B:TYR711 4.9 55.8 1.0
C09 B:KMM804 4.9 74.4 1.0
CG1 B:VAL572 4.9 31.9 1.0
CH2 B:TRP683 4.9 55.8 1.0

Fluorine binding site 6 out of 6 in 6ngc

Go back to Fluorine Binding Sites List in 6ngc
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)-2,5,6- 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5,6- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:0.7
occ:1.00
 F16 B:KMM804 0.0 0.7 1.0
C16 B:KMM804 1.3 0.5 1.0
C15 B:KMM804 2.3 0.6 1.0
C11 B:KMM804 2.4 97.2 1.0
F15 B:KMM804 2.7 0.8 1.0
C08 B:KMM804 2.9 64.9 1.0
C09 B:KMM804 3.0 74.4 1.0
CG2 B:VAL572 3.0 31.2 1.0
C14 B:KMM804 3.6 0.8 1.0
C12 B:KMM804 3.7 0.5 1.0
CBD B:HEM802 3.7 37.2 1.0
C06 B:KMM804 4.0 53.2 1.0
C05 B:KMM804 4.1 45.4 1.0
C13 B:KMM804 4.1 0.9 1.0
CB B:VAL572 4.2 34.6 1.0
CG1 B:VAL572 4.3 31.9 1.0
O2D B:HEM802 4.3 46.4 1.0
O2A B:HEM802 4.3 70.7 1.0
CGD B:HEM802 4.6 46.5 1.0
CBA B:HEM802 4.6 42.6 1.0
C4D B:HEM802 4.6 37.0 1.0
CHA B:HEM802 4.7 33.7 1.0
C3D B:HEM802 4.7 35.7 1.0
F12 B:KMM804 4.7 1.0 1.0
CAD B:HEM802 4.8 38.1 1.0
CGA B:HEM802 5.0 58.3 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 22:36:10 2024

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