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Zinc in PDB 7uao: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)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-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao 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) 39.06 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.488, 152.846, 108.741, 90, 90.75, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 7uao:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

Chlorine (Cl) 5 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Fluorine (F) 8 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-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uao). 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-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7uao

Go back to Zinc Binding Sites List in 7uao
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)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-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn512

b:44.0
occ:1.00
 SG A:CYS99 2.4 44.1 1.0
SG B:CYS99 2.4 37.0 1.0
SG A:CYS94 2.4 45.3 1.0
SG B:CYS94 2.4 40.8 1.0
CB B:CYS99 3.2 34.5 1.0
CB A:CYS99 3.3 38.8 1.0
CB A:CYS94 3.4 50.1 1.0
CB B:CYS94 3.5 42.3 1.0
CA B:CYS99 3.6 40.8 1.0
CA A:CYS99 3.8 47.6 1.0
N B:GLY101 4.1 42.1 1.0
N A:GLY101 4.1 48.7 1.0
N B:LEU100 4.2 39.1 1.0
N A:LEU100 4.2 48.8 1.0
C B:CYS99 4.3 42.2 1.0
C A:CYS99 4.4 46.6 1.0
CA B:GLY101 4.4 36.9 1.0
CA A:GLY101 4.5 43.9 1.0
CA A:CYS94 4.8 51.9 1.0
CA B:CYS94 4.8 50.5 1.0
N B:CYS99 4.9 40.9 1.0

Zinc binding site 2 out of 2 in 7uao

Go back to Zinc Binding Sites List in 7uao
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)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-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn511

b:36.1
occ:1.00
 SG C:CYS94 2.3 36.5 1.0
SG C:CYS99 2.3 40.3 1.0
SG D:CYS99 2.4 35.6 1.0
SG D:CYS94 2.4 40.4 1.0
CB D:CYS99 3.1 28.2 1.0
CB C:CYS99 3.2 30.3 1.0
CB C:CYS94 3.3 40.0 1.0
CB D:CYS94 3.4 44.7 1.0
CA D:CYS99 3.7 36.0 1.0
CA C:CYS99 3.7 38.8 1.0
N D:GLY101 4.1 36.2 1.0
N C:GLY101 4.1 36.5 1.0
N D:LEU100 4.1 36.6 1.0
N C:LEU100 4.2 44.2 1.0
C D:CYS99 4.3 37.0 1.0
C C:CYS99 4.3 38.2 1.0
CA D:GLY101 4.4 33.2 1.0
CA C:GLY101 4.5 48.8 1.0
CA C:CYS94 4.7 45.9 1.0
CA D:CYS94 4.8 47.2 1.0
N D:CYS99 4.9 34.7 1.0
C C:LEU100 5.0 39.1 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 11:59:12 2024

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