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Fluorine in PDB 7tsd: Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 Rat Neuronal Nitric Oxide Synthase R349A 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 Rat Neuronal Nitric Oxide Synthase R349A 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 Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1- Yl)-4-Methylpyridin-2-Amine, PDB code: 7tsd 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) 39.70 / 1.77
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 49.22, 114.728, 164.878, 90, 90, 90
R / Rfree (%) 22.2 / 27.2

Other elements in 7tsd:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A 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:

Zinc (Zn) 1 atom
Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1- Yl)-4-Methylpyridin-2-Amine (pdb code 7tsd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1- Yl)-4-Methylpyridin-2-Amine, PDB code: 7tsd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7tsd

Go back to Fluorine Binding Sites List in 7tsd
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 Rat Neuronal Nitric Oxide Synthase R349A 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:F805

b:80.9
occ:1.00
 F15 A:K7U805 0.0 80.9 1.0
C13 A:K7U805 1.3 80.3 1.0
F16 A:K7U805 2.2 91.4 1.0
C14 A:K7U805 2.3 78.7 1.0
C12 A:K7U805 2.4 81.7 1.0
OH A:TYR706 2.8 79.4 1.0
N11 A:K7U805 3.0 79.2 1.0
O A:HOH947 3.2 54.8 1.0
CH2 A:TRP678 3.6 55.0 1.0
O2D A:HEM801 3.7 69.7 1.0
CZ3 A:TRP678 3.8 47.6 1.0
CZ A:TYR706 4.0 77.0 1.0
O2A A:HEM801 4.0 51.8 1.0
CAD A:HEM801 4.3 49.7 1.0
C10 A:K7U805 4.3 78.4 1.0
CE2 A:TYR706 4.4 73.4 1.0
O A:HOH907 4.6 59.4 1.0
CGD A:HEM801 4.7 65.6 1.0
CGA A:HEM801 4.7 57.4 1.0
CZ2 A:TRP678 4.8 56.3 1.0
C09 A:K7U805 4.9 69.3 1.0
CBA A:HEM801 4.9 50.3 1.0
CBD A:HEM801 4.9 73.0 1.0

Fluorine binding site 2 out of 2 in 7tsd

Go back to Fluorine Binding Sites List in 7tsd
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 Rat Neuronal Nitric Oxide Synthase R349A 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:F805

b:91.4
occ:1.00
 F16 A:K7U805 0.0 91.4 1.0
C13 A:K7U805 1.3 80.3 1.0
F15 A:K7U805 2.2 80.9 1.0
C14 A:K7U805 2.4 78.7 1.0
C12 A:K7U805 2.4 81.7 1.0
O A:HOH947 2.7 54.8 1.0
N11 A:K7U805 3.1 79.2 1.0
CG2 A:VAL567 3.6 46.9 1.0
C10 A:K7U805 3.7 78.4 1.0
OH A:TYR706 4.0 79.4 1.0
CG1 A:VAL567 4.1 50.6 1.0
C09 A:K7U805 4.3 69.3 1.0
O A:HOH908 4.5 64.4 1.0
CB A:VAL567 4.5 47.5 1.0
SD A:MET570 4.5 52.9 1.0
CE2 A:TYR706 4.6 73.4 1.0
OD1 A:ASN569 4.7 56.6 1.0
CZ A:TYR706 4.8 77.0 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 13:38:54 2024

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