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Zinc in PDB 6av2: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-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-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-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-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-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-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av2 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) 50.17 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.210, 121.490, 165.270, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 22.5

Other elements in 6av2:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Iron (Fe) 2 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-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6av2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av2:

Zinc binding site 1 out of 1 in 6av2

Go back to Zinc Binding Sites List in 6av2
Zinc binding site 1 out of 1 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-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-(Dimethylamino)Propyl)-5- (Trifluoromethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn804

b:33.1
occ:1.00
 SG B:CYS336 2.3 30.6 1.0
SG A:CYS331 2.3 32.8 1.0
SG B:CYS331 2.4 31.5 1.0
SG A:CYS336 2.4 34.3 1.0
CB A:CYS336 3.2 30.9 1.0
CB B:CYS336 3.3 32.1 1.0
CB B:CYS331 3.4 36.5 1.0
CB A:CYS331 3.4 35.0 1.0
CA B:CYS336 3.6 35.3 1.0
CA A:CYS336 3.6 31.4 1.0
N B:MET337 3.9 35.5 1.0
N A:MET337 4.0 29.7 1.0
N B:GLY338 4.1 35.4 1.0
C B:CYS336 4.2 38.1 1.0
C A:CYS336 4.2 34.7 1.0
N A:GLY338 4.3 31.5 1.0
CA B:GLY338 4.6 26.4 1.0
CA A:GLY338 4.7 30.0 1.0
CA B:CYS331 4.8 40.3 1.0
CA A:CYS331 4.8 39.0 1.0
O A:HOH1014 4.8 48.4 1.0
N B:CYS336 4.8 37.0 1.0
N A:CYS336 4.9 32.3 1.0
C B:MET337 5.0 38.0 1.0
O A:ILE335 5.0 44.3 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Mon Oct 28 17:45:01 2024

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