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Zinc in PDB 7tsg: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine, PDB code: 7tsg 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) 39.21 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.961, 154.25, 109.205, 90, 90.46, 90
R / Rfree (%) 21.5 / 26.2

Other elements in 7tsg:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine (pdb code 7tsg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine, PDB code: 7tsg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7tsg

Go back to Zinc Binding Sites List in 7tsg
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn511

b:42.8
occ:1.00
 SG A:CYS94 2.4 52.5 1.0
SG B:CYS94 2.4 47.9 1.0
SG B:CYS99 2.4 40.3 1.0
SG A:CYS99 2.4 44.5 1.0
CB B:CYS99 3.2 40.8 1.0
CB A:CYS99 3.3 35.8 1.0
CB A:CYS94 3.4 47.2 1.0
CB B:CYS94 3.4 45.8 1.0
CA B:CYS99 3.7 43.4 1.0
CA A:CYS99 3.8 50.7 1.0
N B:GLY101 4.1 41.5 1.0
N A:LEU100 4.1 54.1 1.0
N A:GLY101 4.2 40.5 1.0
N B:LEU100 4.2 35.4 1.0
C B:CYS99 4.4 40.2 1.0
C A:CYS99 4.4 49.3 1.0
CA B:GLY101 4.4 38.8 1.0
CA A:GLY101 4.6 48.5 1.0
CA A:CYS94 4.8 55.0 1.0
CA B:CYS94 4.8 49.9 1.0
N B:CYS99 4.9 39.1 1.0

Zinc binding site 2 out of 2 in 7tsg

Go back to Zinc Binding Sites List in 7tsg
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(Dimethylamino)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn510

b:36.5
occ:1.00
 SG C:CYS94 2.2 41.6 1.0
SG C:CYS99 2.4 40.1 1.0
SG D:CYS99 2.4 38.1 1.0
SG D:CYS94 2.4 40.7 1.0
CB D:CYS99 3.2 37.9 1.0
CB C:CYS99 3.2 36.8 1.0
CB D:CYS94 3.4 35.1 1.0
CB C:CYS94 3.4 44.1 1.0
CA D:CYS99 3.7 42.5 1.0
CA C:CYS99 3.7 49.2 1.0
N C:GLY101 4.1 45.7 1.0
N D:LEU100 4.1 31.2 1.0
N D:GLY101 4.1 40.2 1.0
N C:LEU100 4.1 36.6 1.0
C D:CYS99 4.3 42.5 1.0
C C:CYS99 4.3 41.1 1.0
CA C:GLY101 4.4 47.4 1.0
CA D:GLY101 4.5 41.8 1.0
CA C:CYS94 4.8 49.5 1.0
CA D:CYS94 4.8 46.4 1.0
N D:CYS99 4.9 44.1 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: Wed Oct 30 11:45:25 2024

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