Zinc in PDB 7uam: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-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-(4,4-Difluoropiperidin-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-(4,4-Difluoropiperidin-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-(4,4-Difluoropiperidin-1-Yl) Propyl)-4-Methylpyridin-2-Amine), PDB code: 7uam 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) 39.13 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.379, 117.663, 165.318, 90, 90.29, 90
R / Rfree (%) 17 / 20.7

Other elements in 7uam:

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) 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-(4,4-Difluoropiperidin-1-Yl) Propyl)-4-Methylpyridin-2-Amine) (pdb code 7uam). 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-(4,4-Difluoropiperidin-1-Yl) Propyl)-4-Methylpyridin-2-Amine), PDB code: 7uam:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7uam

Go back to Zinc Binding Sites List in 7uam
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-(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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:Zn805

b:24.9
occ:1.00
 SG B:CYS336 2.3 26.7 1.0
SG B:CYS331 2.4 26.0 1.0
SG A:CYS336 2.4 25.1 1.0
SG A:CYS331 2.4 26.1 1.0
CB B:CYS336 3.2 28.3 1.0
CB A:CYS336 3.3 25.4 1.0
CB A:CYS331 3.4 22.7 1.0
CB B:CYS331 3.5 22.2 1.0
CA B:CYS336 3.6 21.9 1.0
CA A:CYS336 3.7 20.8 1.0
N B:MET337 4.0 21.4 1.0
N A:MET337 4.0 21.8 1.0
N B:GLY338 4.2 23.4 1.0
C B:CYS336 4.2 24.3 1.0
C A:CYS336 4.2 22.6 1.0
N A:GLY338 4.3 26.1 1.0
CA B:GLY338 4.6 27.1 1.0
CA A:GLY338 4.7 24.5 1.0
O B:HOH988 4.7 42.0 1.0
CA A:CYS331 4.8 26.2 1.0
N B:CYS336 4.8 22.8 1.0
CA B:CYS331 4.9 29.1 1.0
O A:HOH978 4.9 36.7 1.0
N A:CYS336 4.9 21.8 1.0
C B:MET337 5.0 26.5 1.0
O B:ILE335 5.0 31.9 1.0

Zinc binding site 2 out of 2 in 7uam

Go back to Zinc Binding Sites List in 7uam
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-(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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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
D:Zn801

b:24.6
occ:1.00
 SG C:CYS336 2.3 27.4 1.0
SG D:CYS331 2.4 26.7 1.0
SG C:CYS331 2.4 25.8 1.0
SG D:CYS336 2.4 26.4 1.0
CB D:CYS336 3.2 24.7 1.0
CB C:CYS336 3.2 26.8 1.0
CB D:CYS331 3.4 24.3 1.0
CB C:CYS331 3.5 23.6 1.0
CA C:CYS336 3.6 23.9 1.0
CA D:CYS336 3.6 22.6 1.0
N D:MET337 3.9 22.1 1.0
N C:MET337 4.0 23.4 1.0
C D:CYS336 4.2 25.2 1.0
C C:CYS336 4.2 25.8 1.0
N C:GLY338 4.2 23.4 1.0
N D:GLY338 4.3 26.8 1.0
CA C:GLY338 4.6 24.4 1.0
CA D:GLY338 4.7 25.9 1.0
CA D:CYS331 4.7 29.4 1.0
O C:HOH930 4.7 39.5 1.0
N C:CYS336 4.9 26.0 1.0
CA C:CYS331 4.9 30.2 1.0
N D:CYS336 4.9 25.5 1.0
C C:MET337 5.0 30.6 1.0
C D:MET337 5.0 21.9 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: Sat Apr 8 03:59:36 2023

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