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Zinc in PDB 7tsm: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride, PDB code: 7tsm 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) 39.10 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.678, 153.119, 108.794, 90, 90.66, 90
R / Rfree (%) 19.9 / 23.7

Other elements in 7tsm:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride (pdb code 7tsm). 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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride, PDB code: 7tsm:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7tsm

Go back to Zinc Binding Sites List in 7tsm
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn511

b:44.4
occ:1.00
 SG A:CYS99 2.3 46.0 1.0
SG B:CYS94 2.4 46.0 1.0
SG B:CYS99 2.4 39.9 1.0
SG A:CYS94 2.4 54.8 1.0
CB B:CYS99 3.1 37.3 1.0
CB A:CYS99 3.1 43.9 1.0
CB A:CYS94 3.4 50.7 1.0
CB B:CYS94 3.4 50.7 1.0
CA A:CYS99 3.7 51.3 1.0
CA B:CYS99 3.7 49.6 1.0
N B:GLY101 4.1 43.5 1.0
N A:LEU100 4.1 52.4 1.0
N A:GLY101 4.1 50.7 1.0
N B:LEU100 4.3 40.8 1.0
C A:CYS99 4.3 52.2 1.0
C B:CYS99 4.4 49.8 1.0
CA A:GLY101 4.5 58.4 1.0
CA B:GLY101 4.5 42.3 1.0
CA B:CYS94 4.8 50.2 1.0
CA A:CYS94 4.8 53.8 1.0
N A:CYS99 4.9 53.8 1.0
C A:LEU100 5.0 52.8 1.0
N B:CYS99 5.0 43.9 1.0

Zinc binding site 2 out of 2 in 7tsm

Go back to Zinc Binding Sites List in 7tsm
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn510

b:39.5
occ:1.00
 SG C:CYS99 2.4 41.2 1.0
SG C:CYS94 2.4 45.4 1.0
SG D:CYS94 2.4 42.3 1.0
SG D:CYS99 2.4 41.4 1.0
CB D:CYS99 3.1 45.9 1.0
CB C:CYS99 3.2 41.4 1.0
CB D:CYS94 3.4 43.1 1.0
CB C:CYS94 3.4 47.4 1.0
CA D:CYS99 3.7 50.2 1.0
CA C:CYS99 3.7 47.8 1.0
N D:GLY101 4.0 44.3 1.0
N C:GLY101 4.0 44.8 1.0
N D:LEU100 4.1 36.5 1.0
N C:LEU100 4.2 45.7 1.0
C D:CYS99 4.3 44.9 1.0
C C:CYS99 4.3 43.2 1.0
CA D:GLY101 4.4 38.3 1.0
CA C:GLY101 4.4 49.0 1.0
CA D:CYS94 4.8 50.1 1.0
CA C:CYS94 4.8 51.5 1.0
N C:CYS99 5.0 44.2 1.0
N D:CYS99 5.0 47.4 1.0
C D:LEU100 5.0 41.7 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 11:46:11 2024

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