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Zinc in PDB 5fvq: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvq 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) 49.541 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.980, 110.580, 163.670, 90.00, 90.00, 90.00
R / Rfree (%) 18.41 / 22.67

Other elements in 5fvq:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine also contains other interesting chemical elements:

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 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine (pdb code 5fvq). 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 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvq:

Zinc binding site 1 out of 1 in 5fvq

Go back to Zinc Binding Sites List in 5fvq
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-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 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1717

b:31.4
occ:1.00
 SG A:CYS326 2.3 38.1 1.0
SG B:CYS331 2.4 32.2 1.0
SG A:CYS331 2.4 30.6 1.0
SG B:CYS326 2.4 31.9 1.0
CB A:CYS331 3.2 25.9 1.0
CB B:CYS331 3.2 33.7 1.0
CB A:CYS326 3.4 42.3 1.0
CB B:CYS326 3.4 30.1 1.0
CA A:CYS331 3.5 33.8 1.0
CA B:CYS331 3.6 27.6 1.0
N A:MET332 3.9 33.7 1.0
N B:MET332 4.0 28.6 1.0
C A:CYS331 4.1 38.2 1.0
N B:GLY333 4.1 33.3 1.0
N A:GLY333 4.1 35.2 1.0
C B:CYS331 4.2 30.9 1.0
CA B:GLY333 4.5 28.9 1.0
CA A:GLY333 4.6 30.6 1.0
O B:HOH2012 4.7 46.8 1.0
O A:HOH2011 4.7 40.2 1.0
CA A:CYS326 4.7 44.5 1.0
N A:CYS331 4.8 38.4 1.0
CA B:CYS326 4.8 36.3 1.0
N B:CYS331 4.8 27.8 1.0
O A:HOH2016 4.9 33.3 1.0
C B:MET332 4.9 36.3 1.0
C A:MET332 4.9 36.4 1.0
O B:ILE330 5.0 37.0 1.0

Reference:

H.Wang, Y.Qin, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition By Optimization of the 2-Aminopyridine-Based Scaffold with A Pyridine Linker. J.Med.Chem. V. 59 4913 2016.
ISSN: ISSN 0022-2623
PubMed: 27050842
DOI: 10.1021/ACS.JMEDCHEM.6B00273
Page generated: Sun Oct 27 16:33:33 2024

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