Atomistry » Fluorine » PDB 7t2k-7tse » 7ts2
Atomistry »
  Fluorine »
    PDB 7t2k-7tse »
      7ts2 »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy