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Iron in PDB 7ts1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-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-(4,4-Difluoropiperidin-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-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine:
1.14.13.39;
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-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts1
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) | 49.27 / 2.06 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 51.548, 162.872, 117.133, 90, 90, 90 |
| R / Rfree (%) | 20.2 / 25.7 |
Other elements in 7ts1:
The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:
| Zinc | (Zn) | 2 atoms |
| Fluorine | (F) | 8 atoms |
Iron Binding Sites:
The binding sites of Iron atom in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine
(pdb code 7ts1). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts1:
Jump to Iron binding site number: 1; 2; 3; 4;
In total 4 binding sites of Iron where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts1:
Jump to Iron binding site number: 1; 2; 3; 4;
Iron binding site 1 out of 4 in 7ts1
Go back to
Iron Binding Sites List in 7ts1
Iron binding site 1 out
of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
Iron binding site 2 out of 4 in 7ts1
Go back to
Iron Binding Sites List in 7ts1
Iron binding site 2 out
of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
Iron binding site 3 out of 4 in 7ts1
Go back to
Iron Binding Sites List in 7ts1
Iron binding site 3 out
of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
Iron binding site 4 out of 4 in 7ts1
Go back to
Iron Binding Sites List in 7ts1
Iron binding site 4 out
of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
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 02:19:29 2024
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
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