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Zinc in PDB 4uh2: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh2 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) 49.357 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.744, 111.040, 164.403, 90.00, 90.00, 90.00
R / Rfree (%) 17.93 / 21.55

Other elements in 4uh2:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh2). 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 N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh2:

Zinc binding site 1 out of 1 in 4uh2

Go back to Zinc Binding Sites List in 4uh2
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn900

b:38.3
occ:1.00
 SG A:CYS331 2.3 42.4 1.0
SG A:CYS326 2.3 48.1 1.0
SG B:CYS331 2.4 46.0 1.0
SG B:CYS326 2.4 46.6 1.0
CB A:CYS331 3.2 40.0 1.0
CB B:CYS331 3.2 45.5 1.0
CB A:CYS326 3.4 46.3 1.0
CB B:CYS326 3.4 47.7 1.0
CA A:CYS331 3.6 48.6 1.0
CA B:CYS331 3.6 45.8 1.0
N A:MET332 4.0 43.7 1.0
N B:MET332 4.0 39.4 1.0
N A:GLY333 4.1 45.9 1.0
N B:GLY333 4.1 36.9 1.0
C B:CYS331 4.2 46.4 1.0
C A:CYS331 4.2 48.6 1.0
CA A:GLY333 4.6 45.3 1.0
CA B:GLY333 4.6 36.6 1.0
CA A:CYS326 4.7 54.1 1.0
CA B:CYS326 4.8 53.2 1.0
N A:CYS331 4.8 50.5 1.0
N B:CYS331 4.8 45.5 1.0
O B:ILE330 4.9 53.9 1.0
C A:MET332 4.9 42.2 1.0
C B:MET332 5.0 43.7 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Sun Oct 27 09:08:37 2024

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