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Iron 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:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total only one binding site of Iron was 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:

Iron binding site 1 out of 1 in 7tsd

Go back to Iron Binding Sites List in 7tsd
Iron binding site 1 out of 1 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 Iron with other atoms in the Fe 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:Fe801

b:48.3
occ:1.00
 FE A:HEM801 0.0 48.3 1.0
ND A:HEM801 2.0 51.6 1.0
NB A:HEM801 2.1 39.7 1.0
NA A:HEM801 2.1 50.9 1.0
NC A:HEM801 2.1 51.3 1.0
SG A:CYS415 2.4 47.7 1.0
C1D A:HEM801 3.0 52.8 1.0
C1B A:HEM801 3.1 45.6 1.0
C4C A:HEM801 3.1 47.9 1.0
C4D A:HEM801 3.1 50.0 1.0
C1A A:HEM801 3.1 53.1 1.0
C4B A:HEM801 3.1 47.0 1.0
C4A A:HEM801 3.1 48.4 1.0
C1C A:HEM801 3.2 52.9 1.0
CB A:CYS415 3.3 45.7 1.0
CHD A:HEM801 3.4 52.3 1.0
CHB A:HEM801 3.4 45.7 1.0
CHA A:HEM801 3.5 51.1 1.0
CHC A:HEM801 3.5 51.1 1.0
CA A:CYS415 4.1 48.3 1.0
C03 A:K7U805 4.2 45.6 1.0
C2D A:HEM801 4.3 51.7 1.0
C3D A:HEM801 4.3 52.9 1.0
C2B A:HEM801 4.3 43.5 1.0
C3B A:HEM801 4.3 51.8 1.0
C04 A:K7U805 4.3 49.4 1.0
C2A A:HEM801 4.3 53.1 1.0
C3A A:HEM801 4.3 45.5 1.0
C3C A:HEM801 4.3 47.6 1.0
C2C A:HEM801 4.4 47.1 1.0
NE1 A:TRP409 4.4 48.2 1.0
C07 A:K7U805 4.6 48.3 1.0
C02 A:K7U805 4.7 50.5 1.0
C A:CYS415 4.8 45.3 1.0
C05 A:K7U805 4.8 61.6 1.0
N A:GLY417 4.8 45.5 1.0
CD1 A:TRP409 5.0 46.9 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 9 02:26:30 2024

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