Zinc in PDB 7ts2: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 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-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine:
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-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine, PDB code: 7ts2 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) 38.97 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.319, 118.679, 164.995, 90, 90.13, 90
R / Rfree (%) 18.2 / 23

Other elements in 7ts2:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Fluorine (F) 8 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine (pdb code 7ts2). 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine, PDB code: 7ts2:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7ts2

Go back to Zinc Binding Sites List in 7ts2
Zinc binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn805

b:29.1
occ:1.00
 SG B:CYS336 2.3 28.9 1.0
SG A:CYS331 2.4 28.2 1.0
SG B:CYS331 2.4 26.2 1.0
SG A:CYS336 2.4 29.8 1.0
CB B:CYS336 3.2 24.9 1.0
CB A:CYS336 3.2 26.3 1.0
CB A:CYS331 3.4 22.6 1.0
CB B:CYS331 3.5 24.4 1.0
CA A:CYS336 3.6 24.8 1.0
CA B:CYS336 3.6 26.5 1.0
N B:MET337 3.9 30.6 1.0
N A:MET337 4.0 21.3 1.0
N B:GLY338 4.1 29.1 1.0
C A:CYS336 4.2 27.9 1.0
C B:CYS336 4.2 27.7 1.0
N A:GLY338 4.2 28.3 1.0
CA B:GLY338 4.6 29.3 1.0
CA A:GLY338 4.6 29.3 1.0
CA A:CYS331 4.8 31.9 1.0
O A:HOH961 4.8 37.3 1.0
N B:CYS336 4.9 26.3 1.0
N A:CYS336 4.9 28.2 1.0
CA B:CYS331 4.9 34.8 1.0
C B:MET337 5.0 32.1 1.0

Zinc binding site 2 out of 2 in 7ts2

Go back to Zinc Binding Sites List in 7ts2
Zinc binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)- 4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn806

b:28.7
occ:1.00
 SG C:CYS331 2.3 30.0 1.0
SG C:CYS336 2.4 28.6 1.0
SG D:CYS331 2.4 30.2 1.0
SG D:CYS336 2.4 27.6 1.0
CB C:CYS336 3.2 26.0 1.0
CB D:CYS336 3.3 26.3 1.0
CB D:CYS331 3.4 25.5 1.0
CB C:CYS331 3.5 27.3 1.0
CA C:CYS336 3.6 28.8 1.0
CA D:CYS336 3.6 29.1 1.0
N C:MET337 3.9 32.5 1.0
N D:MET337 4.0 22.9 1.0
N C:GLY338 4.1 25.5 1.0
N D:GLY338 4.2 27.7 1.0
C C:CYS336 4.2 31.8 1.0
C D:CYS336 4.2 26.8 1.0
CA C:GLY338 4.6 27.0 1.0
CA D:GLY338 4.6 29.8 1.0
CA D:CYS331 4.8 33.4 1.0
CA C:CYS331 4.8 31.5 1.0
N C:CYS336 4.9 28.1 1.0
O D:HOH1009 4.9 41.2 1.0
N D:CYS336 4.9 30.3 1.0
C C:MET337 4.9 33.1 1.0
C D:MET337 4.9 31.9 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: Wed Oct 30 11:40:41 2024

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