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Fluorine in PDB 7ts3: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts3 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) 49.59 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.009, 163.977, 117.315, 90, 90, 90
R / Rfree (%) 20.1 / 25.3

Other elements in 7ts3:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Zinc (Zn) 2 atoms

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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine (pdb code 7ts3). 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7ts3

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Fluorine binding site 1 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:67.5
occ:1.00
 F15 A:K7U803 0.0 67.5 1.0
C13 A:K7U803 1.3 64.1 1.0
F16 A:K7U803 2.2 66.7 1.0
C12 A:K7U803 2.4 61.6 1.0
C14 A:K7U803 2.4 62.5 1.0
N11 A:K7U803 2.9 61.3 1.0
O2D A:HEM801 3.1 57.1 1.0
CH2 A:TRP683 3.8 29.7 1.0
OH A:TYR711 3.8 66.5 1.0
O A:HOH1105 3.9 36.6 1.0
O A:HOH1100 4.0 54.3 1.0
CE2 A:TYR711 4.0 43.7 1.0
CGD A:HEM801 4.1 47.8 1.0
CBD A:HEM801 4.2 40.0 1.0
CZ3 A:TRP683 4.2 31.2 1.0
O2A A:HEM801 4.4 33.3 1.0
C10 A:K7U803 4.4 57.4 1.0
CZ A:TYR711 4.4 54.9 1.0
O A:HOH1057 4.6 52.2 1.0
CZ2 A:TRP683 4.9 29.2 1.0

Fluorine binding site 2 out of 8 in 7ts3

Go back to Fluorine Binding Sites List in 7ts3
Fluorine binding site 2 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:66.7
occ:1.00
 F16 A:K7U803 0.0 66.7 1.0
C13 A:K7U803 1.3 64.1 1.0
F15 A:K7U803 2.2 67.5 1.0
O A:HOH1105 2.2 36.6 1.0
C14 A:K7U803 2.4 62.5 1.0
C12 A:K7U803 2.4 61.6 1.0
N11 A:K7U803 3.1 61.3 1.0
CBD A:HEM801 3.7 40.0 1.0
CG1 A:VAL572 3.8 30.7 1.0
SD A:MET575 3.8 37.6 1.0
CG2 A:VAL572 3.8 31.3 1.0
O2D A:HEM801 3.9 57.1 1.0
C10 A:K7U803 4.0 57.4 1.0
C09 A:K7U803 4.3 55.1 1.0
CGD A:HEM801 4.4 47.8 1.0
CB A:VAL572 4.4 29.7 1.0
CG A:MET575 4.6 30.3 1.0
CE2 A:TYR711 4.7 43.7 1.0
CAD A:HEM801 4.7 32.8 1.0
C08 A:K7U803 4.9 48.2 1.0

Fluorine binding site 3 out of 8 in 7ts3

Go back to Fluorine Binding Sites List in 7ts3
Fluorine binding site 3 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:72.8
occ:1.00
 F15 B:K7U803 0.0 72.8 1.0
C13 B:K7U803 1.3 70.1 1.0
F16 B:K7U803 2.2 75.9 1.0
C14 B:K7U803 2.4 68.0 1.0
C12 B:K7U803 2.4 67.9 1.0
O2D B:HEM801 2.8 41.2 1.0
N11 B:K7U803 3.0 67.1 1.0
OH B:TYR711 3.0 59.9 1.0
CH2 B:TRP683 3.4 31.9 1.0
CBD B:HEM801 3.4 33.5 1.0
CGD B:HEM801 3.6 43.3 1.0
CZ3 B:TRP683 3.7 28.2 1.0
O B:HOH1143 3.8 28.0 1.0
CZ B:TYR711 4.1 56.6 1.0
CE2 B:TYR711 4.2 56.5 1.0
C10 B:K7U803 4.3 58.0 1.0
O2A B:HEM801 4.4 44.0 1.0
CZ2 B:TRP683 4.5 34.8 1.0
CAD B:HEM801 4.6 30.9 1.0
O1D B:HEM801 4.9 43.0 1.0
C09 B:K7U803 4.9 60.0 1.0
O B:HOH1076 4.9 42.7 1.0
O B:HOH1009 5.0 43.9 1.0

Fluorine binding site 4 out of 8 in 7ts3

Go back to Fluorine Binding Sites List in 7ts3
Fluorine binding site 4 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:75.9
occ:1.00
 F16 B:K7U803 0.0 75.9 1.0
C13 B:K7U803 1.3 70.1 1.0
F15 B:K7U803 2.2 72.8 1.0
O B:HOH1143 2.3 28.0 1.0
C12 B:K7U803 2.3 67.9 1.0
C14 B:K7U803 2.4 68.0 1.0
N11 B:K7U803 3.1 67.1 1.0
CBD B:HEM801 3.6 33.5 1.0
CG2 B:VAL572 3.7 24.0 1.0
CG1 B:VAL572 3.8 24.7 1.0
C10 B:K7U803 3.8 58.0 1.0
SD B:MET575 4.0 34.6 1.0
O2D B:HEM801 4.1 41.2 1.0
C09 B:K7U803 4.2 60.0 1.0
CB B:VAL572 4.3 24.8 1.0
CGD B:HEM801 4.4 43.3 1.0
OH B:TYR711 4.4 59.9 1.0
CG B:MET575 4.7 30.0 1.0
CE2 B:TYR711 4.8 56.5 1.0
CAD B:HEM801 4.8 30.9 1.0
O B:HOH1009 4.8 43.9 1.0
C08 B:K7U803 4.9 57.1 1.0

Fluorine binding site 5 out of 8 in 7ts3

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Fluorine binding site 5 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:69.6
occ:1.00
 F15 C:K7U803 0.0 69.6 1.0
C13 C:K7U803 1.3 67.9 1.0
F16 C:K7U803 2.2 73.2 1.0
C12 C:K7U803 2.4 64.1 1.0
C14 C:K7U803 2.4 66.0 1.0
O2D C:HEM801 2.6 53.3 1.0
N11 C:K7U803 3.0 65.3 1.0
CBD C:HEM801 3.4 37.9 1.0
CGD C:HEM801 3.5 47.1 1.0
O C:HOH1103 3.7 42.9 1.0
CH2 C:TRP683 3.7 30.7 1.0
OH C:TYR711 3.7 73.1 1.0
CZ3 C:TRP683 3.9 36.2 1.0
CE2 C:TYR711 4.1 53.7 1.0
O2A C:HEM801 4.4 41.4 1.0
C10 C:K7U803 4.4 57.9 1.0
CZ C:TYR711 4.4 65.5 1.0
O C:HOH1104 4.5 53.3 1.0
CAD C:HEM801 4.5 33.4 1.0
O1D C:HEM801 4.7 36.0 1.0
CZ2 C:TRP683 4.8 33.7 1.0
SD C:MET575 5.0 35.6 1.0

Fluorine binding site 6 out of 8 in 7ts3

Go back to Fluorine Binding Sites List in 7ts3
Fluorine binding site 6 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:73.2
occ:1.00
 F16 C:K7U803 0.0 73.2 1.0
C13 C:K7U803 1.3 67.9 1.0
F15 C:K7U803 2.2 69.6 1.0
C12 C:K7U803 2.4 64.1 1.0
C14 C:K7U803 2.4 66.0 1.0
O C:HOH1103 2.5 42.9 1.0
N11 C:K7U803 3.1 65.3 1.0
CG2 C:VAL572 3.7 23.4 1.0
CG1 C:VAL572 3.8 19.9 1.0
C10 C:K7U803 3.8 57.9 1.0
SD C:MET575 3.9 35.6 1.0
CBD C:HEM801 3.9 37.9 1.0
O2D C:HEM801 4.1 53.3 1.0
CB C:VAL572 4.4 25.2 1.0
C09 C:K7U803 4.4 52.6 1.0
CG C:MET575 4.5 29.5 1.0
CGD C:HEM801 4.5 47.1 1.0
OD1 C:ASN574 4.7 25.9 1.0
CE2 C:TYR711 4.8 53.7 1.0
O C:HOH928 4.9 59.8 1.0

Fluorine binding site 7 out of 8 in 7ts3

Go back to Fluorine Binding Sites List in 7ts3
Fluorine binding site 7 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:86.0
occ:1.00
 F15 D:K7U803 0.0 86.0 1.0
C13 D:K7U803 1.3 86.1 1.0
F16 D:K7U803 2.2 94.5 1.0
C14 D:K7U803 2.4 84.0 1.0
C12 D:K7U803 2.4 84.2 1.0
O2D D:HEM801 2.7 48.5 1.0
N11 D:K7U803 3.0 79.9 1.0
OH D:TYR711 3.1 66.2 1.0
CBD D:HEM801 3.3 45.4 1.0
CGD D:HEM801 3.4 46.3 1.0
CE2 D:TYR711 3.6 51.6 1.0
CH2 D:TRP683 3.7 23.2 1.0
CZ D:TYR711 3.8 57.7 1.0
O D:HOH1133 3.9 93.6 1.0
CZ3 D:TRP683 4.1 23.8 1.0
C10 D:K7U803 4.3 65.1 1.0
CAD D:HEM801 4.3 37.4 1.0
SD D:MET575 4.5 31.9 1.0
O D:HOH1140 4.6 31.0 1.0
O1D D:HEM801 4.6 40.2 1.0
CZ2 D:TRP683 4.7 28.5 1.0
CD2 D:TYR711 4.8 44.8 1.0
O D:HOH1034 4.9 47.6 1.0
O2A D:HEM801 4.9 39.6 1.0

Fluorine binding site 8 out of 8 in 7ts3

Go back to Fluorine Binding Sites List in 7ts3
Fluorine binding site 8 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F803

b:94.5
occ:1.00
 F16 D:K7U803 0.0 94.5 1.0
C13 D:K7U803 1.3 86.1 1.0
F15 D:K7U803 2.2 86.0 1.0
C14 D:K7U803 2.4 84.0 1.0
C12 D:K7U803 2.4 84.2 1.0
N11 D:K7U803 3.0 79.9 1.0
O D:HOH1034 3.3 47.6 1.0
C10 D:K7U803 3.6 65.1 1.0
O D:HOH1114 3.9 31.9 1.0
O D:HOH1024 4.0 47.2 1.0
O D:HOH1133 4.3 93.6 1.0
CG1 D:VAL572 4.3 23.8 1.0
OD1 D:ASN574 4.4 27.2 1.0
CE2 D:TYR711 4.4 51.6 1.0
CG2 D:VAL572 4.4 20.7 1.0
O D:HOH1140 4.5 31.0 1.0
C09 D:K7U803 4.6 60.5 1.0
SD D:MET575 4.7 31.9 1.0
OH D:TYR711 4.8 66.2 1.0
O2D D:HEM801 4.9 48.5 1.0
CG D:MET575 5.0 27.6 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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