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Zinc in PDB 6nhe: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhe 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) 49.27 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.730, 111.670, 164.695, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.2

Other elements in 6nhe:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6nhe). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhe:

Zinc binding site 1 out of 1 in 6nhe

Go back to Zinc Binding Sites List in 6nhe
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn805

b:41.2
occ:1.00
 SG B:CYS326 2.4 41.2 1.0
SG A:CYS331 2.4 42.2 1.0
SG A:CYS326 2.4 49.0 1.0
SG B:CYS331 2.4 43.2 1.0
CB A:CYS331 3.2 39.4 1.0
CB B:CYS331 3.4 44.6 1.0
CB B:CYS326 3.5 39.2 1.0
CB A:CYS326 3.5 49.5 1.0
CA A:CYS331 3.6 54.3 1.0
CA B:CYS331 3.7 47.2 1.0
N B:MET332 4.1 41.3 1.0
N A:MET332 4.1 40.2 1.0
N A:GLY333 4.1 51.9 1.0
N B:GLY333 4.2 45.5 1.0
C A:CYS331 4.2 54.9 1.0
C B:CYS331 4.3 49.8 1.0
CA A:GLY333 4.5 42.4 1.0
CA B:GLY333 4.6 37.3 1.0
CA B:CYS326 4.8 51.5 1.0
N A:CYS331 4.8 46.9 1.0
CA A:CYS326 4.8 59.9 1.0
O B:HOH986 4.8 45.0 1.0
N B:CYS331 5.0 46.5 1.0
C A:MET332 5.0 45.1 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Tue Oct 29 03:51:09 2024

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