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Fluorine in PDB 7ts2: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 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)Propyl)- 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)Propyl)- 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)Propyl)- 4-Methylpyridin-2-Amine, PDB code: 7ts2 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) 38.97 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.319, 118.679, 164.995, 90, 90.13, 90
R / Rfree (%) 18.2 / 23

Other elements in 7ts2:

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)Propyl)- 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)Propyl)- 4-Methylpyridin-2-Amine (pdb code 7ts2). 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)Propyl)- 4-Methylpyridin-2-Amine, PDB code: 7ts2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:113.4
occ:1.00
 F15 A:K8F803 0.0 113.4 1.0
C13 A:K8F803 1.3 112.4 1.0
F16 A:K8F803 2.2 121.2 1.0
C12 A:K8F803 2.4 109.8 1.0
C14 A:K8F803 2.4 108.6 1.0
N11 A:K8F803 3.1 104.7 1.0
O A:HOH1063 3.2 39.4 1.0
C10 A:K8F803 3.8 85.0 1.0
O2D A:HEM801 4.1 35.2 1.0
O2A A:HEM801 4.7 59.5 1.0

Fluorine binding site 2 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:121.2
occ:1.00
 F16 A:K8F803 0.0 121.2 1.0
C13 A:K8F803 1.3 112.4 1.0
F15 A:K8F803 2.2 113.4 1.0
C14 A:K8F803 2.3 108.6 1.0
C12 A:K8F803 2.4 109.8 1.0
O2A A:HEM801 2.9 59.5 1.0
N11 A:K8F803 3.0 104.7 1.0
O2D A:HEM801 3.2 35.2 1.0
CH2 A:TRP683 3.9 33.7 1.0
CZ3 A:TRP683 4.0 47.9 1.0
CGA A:HEM801 4.1 56.0 1.0
CGD A:HEM801 4.3 44.3 1.0
C10 A:K8F803 4.3 85.0 1.0
CBA A:HEM801 4.7 51.0 1.0
O4 A:H4B802 4.8 38.0 1.0
CBD A:HEM801 4.9 32.4 1.0

Fluorine binding site 3 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:116.0
occ:1.00
 F15 B:K8F803 0.0 116.0 1.0
C13 B:K8F803 1.3 108.3 1.0
F16 B:K8F803 2.2 117.7 1.0
C14 B:K8F803 2.4 101.9 1.0
C12 B:K8F803 2.4 102.8 1.0
O B:HOH1080 3.0 47.1 1.0
N11 B:K8F803 3.1 97.4 1.0
O2D B:HEM801 3.2 51.0 1.0
O B:HOH1170 3.4 58.3 1.0
O B:HOH1096 3.4 50.5 1.0
C10 B:K8F803 3.7 80.5 1.0
O B:HOH1139 3.7 43.6 1.0
CGD B:HEM801 4.3 41.2 1.0
O B:HOH1036 4.5 44.4 1.0
CBD B:HEM801 4.8 31.9 1.0
O2A B:HEM801 5.0 56.0 1.0

Fluorine binding site 4 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:117.7
occ:1.00
 F16 B:K8F803 0.0 117.7 1.0
C13 B:K8F803 1.3 108.3 1.0
F15 B:K8F803 2.2 116.0 1.0
O2D B:HEM801 2.3 51.0 1.0
C14 B:K8F803 2.3 101.9 1.0
C12 B:K8F803 2.3 102.8 1.0
N11 B:K8F803 3.0 97.4 1.0
CGD B:HEM801 3.0 41.2 1.0
CZ3 B:TRP683 3.0 38.0 1.0
CH2 B:TRP683 3.1 38.1 1.0
O2A B:HEM801 3.6 56.0 1.0
CBD B:HEM801 3.7 31.9 1.0
O1D B:HEM801 3.8 43.4 1.0
C10 B:K8F803 4.3 80.5 1.0
CE3 B:TRP683 4.4 35.8 1.0
CZ2 B:TRP683 4.4 37.6 1.0
OH B:TYR711 4.4 60.7 1.0
CGA B:HEM801 4.5 50.0 1.0
CBA B:HEM801 4.5 44.1 1.0
O B:HOH1080 4.5 47.1 1.0
CAD B:HEM801 4.8 28.7 1.0
O B:HOH1170 4.8 58.3 1.0

Fluorine binding site 5 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:122.5
occ:1.00
 F15 C:K8F803 0.0 122.5 1.0
C13 C:K8F803 1.3 111.7 1.0
F16 C:K8F803 2.2 115.5 1.0
C14 C:K8F803 2.4 106.2 1.0
C12 C:K8F803 2.4 105.7 1.0
O C:HOH1097 2.5 41.2 1.0
N11 C:K8F803 3.0 101.5 1.0
O C:HOH1032 3.0 50.3 1.0
O C:HOH1013 3.5 46.6 1.0
O2D C:HEM801 3.5 49.5 1.0
C10 C:K8F803 3.6 82.1 1.0
CG2 C:VAL572 4.5 23.5 1.0
CGD C:HEM801 4.7 44.5 1.0
OD1 C:ASN574 4.8 24.9 1.0
ND2 C:ASN574 5.0 33.2 1.0

Fluorine binding site 6 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:115.5
occ:1.00
 F16 C:K8F803 0.0 115.5 1.0
C13 C:K8F803 1.3 111.7 1.0
F15 C:K8F803 2.2 122.5 1.0
C14 C:K8F803 2.3 106.2 1.0
C12 C:K8F803 2.4 105.7 1.0
O2D C:HEM801 2.7 49.5 1.0
N11 C:K8F803 3.0 101.5 1.0
O2A C:HEM801 3.7 46.6 1.0
CGD C:HEM801 3.9 44.5 1.0
O C:HOH1097 3.9 41.2 1.0
CH2 C:TRP683 4.0 40.9 1.0
O C:HOH1032 4.2 50.3 1.0
CZ3 C:TRP683 4.3 43.6 1.0
C10 C:K8F803 4.3 82.1 1.0
O1D C:HEM801 4.7 33.6 1.0
CBD C:HEM801 4.7 36.7 1.0
CGA C:HEM801 4.8 48.4 1.0
OH C:TYR711 5.0 61.2 1.0

Fluorine binding site 7 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:118.8
occ:1.00
 F15 D:K8F803 0.0 118.8 1.0
C13 D:K8F803 1.3 114.8 1.0
F16 D:K8F803 2.2 120.0 1.0
C14 D:K8F803 2.4 111.6 1.0
C12 D:K8F803 2.4 112.0 1.0
O D:HOH1069 2.5 34.8 1.0
N11 D:K8F803 3.1 108.0 1.0
C10 D:K8F803 3.7 88.8 1.0
O2D D:HEM801 3.8 36.2 1.0
O D:HOH1105 4.4 48.3 1.0
O D:HOH1120 4.5 59.3 1.0
CG2 D:VAL572 4.6 21.5 1.0
OD1 D:ASN574 4.6 28.0 1.0
CG1 D:VAL572 4.8 23.8 1.0
CGD D:HEM801 4.9 47.3 1.0

Fluorine binding site 8 out of 8 in 7ts2

Go back to Fluorine Binding Sites List in 7ts2
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)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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:120.0
occ:1.00
 F16 D:K8F803 0.0 120.0 1.0
C13 D:K8F803 1.3 114.8 1.0
F15 D:K8F803 2.2 118.8 1.0
C14 D:K8F803 2.3 111.6 1.0
C12 D:K8F803 2.4 112.0 1.0
O D:HOH1120 2.8 59.3 1.0
O2D D:HEM801 2.9 36.2 1.0
N11 D:K8F803 3.0 108.0 1.0
O2A D:HEM801 3.8 56.7 1.0
CGD D:HEM801 4.0 47.3 1.0
CH2 D:TRP683 4.2 33.6 1.0
C10 D:K8F803 4.3 88.8 1.0
CZ3 D:TRP683 4.4 43.3 1.0
CBD D:HEM801 4.6 33.3 1.0
O D:HOH1069 4.7 34.8 1.0
CGA D:HEM801 4.9 56.4 1.0
O1D D:HEM801 5.0 51.0 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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