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Fluorine in PDB 7tso: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine, PDB code: 7tso 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) 39.12 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.718, 153.491, 109.026, 90, 90.54, 90
R / Rfree (%) 22.1 / 27.3

Other elements in 7tso:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine (pdb code 7tso). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine, PDB code: 7tso:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:96.6
occ:1.00
 F15 A:K8F503 0.0 96.6 1.0
C13 A:K8F503 1.3 92.2 1.0
F16 A:K8F503 2.2 94.5 1.0
C14 A:K8F503 2.4 90.0 1.0
C12 A:K8F503 2.4 89.1 1.0
N11 A:K8F503 3.1 87.6 1.0
C10 A:K8F503 3.9 77.6 1.0
O1D A:HEM501 4.7 90.2 1.0
NE2 A:GLN247 4.7 60.8 1.0

Fluorine binding site 2 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 2 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:94.5
occ:1.00
 F16 A:K8F503 0.0 94.5 1.0
C13 A:K8F503 1.3 92.2 1.0
F15 A:K8F503 2.2 96.6 1.0
C14 A:K8F503 2.3 90.0 1.0
C12 A:K8F503 2.3 89.1 1.0
N11 A:K8F503 2.9 87.6 1.0
O1D A:HEM501 3.1 90.2 1.0
O2A A:HEM501 3.9 57.6 1.0
C10 A:K8F503 4.3 77.6 1.0
CGD A:HEM501 4.3 93.5 1.0
CH2 A:TRP447 4.4 60.6 1.0
CZ3 A:TRP447 4.8 56.0 1.0
O2D A:HEM501 4.8 103.5 1.0

Fluorine binding site 3 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 3 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:84.3
occ:1.00
 F15 B:K8F503 0.0 84.3 1.0
C13 B:K8F503 1.3 81.1 1.0
F16 B:K8F503 2.2 86.1 1.0
C14 B:K8F503 2.4 77.2 1.0
C12 B:K8F503 2.4 79.0 1.0
N11 B:K8F503 3.1 72.3 1.0
O B:HOH644 3.2 42.8 1.0
O B:HOH713 3.4 38.9 1.0
C10 B:K8F503 3.9 56.5 1.0
O2D B:HEM501 4.5 67.5 1.0
O B:HOH742 4.6 55.1 1.0
O B:HOH685 4.7 52.0 1.0
O B:HOH621 4.9 46.3 1.0

Fluorine binding site 4 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 4 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:86.1
occ:1.00
 F16 B:K8F503 0.0 86.1 1.0
C13 B:K8F503 1.3 81.1 1.0
F15 B:K8F503 2.2 84.3 1.0
C12 B:K8F503 2.3 79.0 1.0
C14 B:K8F503 2.3 77.2 1.0
N11 B:K8F503 2.9 72.3 1.0
O2D B:HEM501 3.3 67.5 1.0
O B:HOH621 3.8 46.3 1.0
O1 B:GOL506 3.8 75.6 1.0
CH2 B:TRP447 4.0 33.0 1.0
C10 B:K8F503 4.3 56.5 1.0
O2A B:HEM501 4.3 47.4 1.0
CGD B:HEM501 4.3 60.9 1.0
CZ3 B:TRP447 4.4 39.7 1.0
O B:HOH742 4.7 55.1 1.0
OH B:TYR475 4.8 51.6 1.0
O1D B:HEM501 4.9 68.7 1.0

Fluorine binding site 5 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 5 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:78.6
occ:1.00
 F15 C:K8F503 0.0 78.6 1.0
C13 C:K8F503 1.3 86.4 1.0
F16 C:K8F503 2.2 92.8 1.0
C14 C:K8F503 2.4 84.9 1.0
C12 C:K8F503 2.4 86.2 1.0
N11 C:K8F503 3.1 85.7 1.0
O C:HOH667 3.4 53.2 1.0
C10 C:K8F503 3.9 81.3 1.0
O C:HOH664 3.9 41.3 1.0
O C:HOH681 4.5 51.4 1.0

Fluorine binding site 6 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:92.8
occ:1.00
 F16 C:K8F503 0.0 92.8 1.0
C13 C:K8F503 1.3 86.4 1.0
F15 C:K8F503 2.2 78.6 1.0
C14 C:K8F503 2.3 84.9 1.0
C12 C:K8F503 2.3 86.2 1.0
N11 C:K8F503 2.9 85.7 1.0
O1D C:HEM501 3.6 76.4 1.0
O C:HOH603 3.9 45.8 1.0
CGD C:HEM501 4.1 69.0 1.0
O2A C:HEM501 4.2 62.9 1.0
O2D C:HEM501 4.3 73.6 1.0
C10 C:K8F503 4.3 81.3 1.0
CH2 C:TRP447 4.3 47.1 1.0
O C:HOH664 4.3 41.3 1.0
CZ3 C:TRP447 4.7 56.2 1.0
OH C:TYR475 4.8 56.8 1.0

Fluorine binding site 7 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:83.6
occ:1.00
 F15 D:K8F503 0.0 83.6 1.0
C13 D:K8F503 1.3 81.1 1.0
F16 D:K8F503 2.2 79.6 1.0
C14 D:K8F503 2.4 78.7 1.0
C12 D:K8F503 2.4 78.5 1.0
O D:HOH712 2.9 44.8 1.0
N11 D:K8F503 3.1 72.1 1.0
C10 D:K8F503 3.9 51.2 1.0
O D:HOH722 4.3 42.1 1.0
O D:HOH603 4.4 48.7 1.0
O2D D:HEM501 4.8 61.4 1.0
NE2 D:GLN247 4.9 31.3 1.0

Fluorine binding site 8 out of 8 in 7tso

Go back to Fluorine Binding Sites List in 7tso
Fluorine binding site 8 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:79.6
occ:1.00
 F16 D:K8F503 0.0 79.6 1.0
C13 D:K8F503 1.3 81.1 1.0
F15 D:K8F503 2.2 83.6 1.0
C12 D:K8F503 2.3 78.5 1.0
C14 D:K8F503 2.4 78.7 1.0
N11 D:K8F503 2.9 72.1 1.0
O1 D:GOL506 3.4 87.0 1.0
O D:HOH615 3.6 46.7 1.0
O2A D:HEM501 3.8 48.5 1.0
O2D D:HEM501 3.9 61.4 1.0
CH2 D:TRP447 4.2 39.0 1.0
C10 D:K8F503 4.3 51.2 1.0
CZ3 D:TRP447 4.7 38.9 1.0
C1 D:GOL506 4.7 81.0 1.0
CGD D:HEM501 4.9 56.1 1.0
CGA D:HEM501 4.9 45.7 1.0
O2 D:GOL506 5.0 77.6 1.0
O4 D:H4B502 5.0 41.5 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Fri Aug 2 13:38:55 2024

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