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Zinc in PDB 5vup: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine, PDB code: 5vup 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) 38.95 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.906, 110.669, 164.524, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 22.9

Other elements in 5vup:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine also contains other interesting chemical elements:

Fluorine (F) 2 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 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine (pdb code 5vup). 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 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine, PDB code: 5vup:

Zinc binding site 1 out of 1 in 5vup

Go back to Zinc Binding Sites List in 5vup
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-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 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn805

b:36.4
occ:1.00
 SG B:CYS331 2.3 36.6 1.0
SG A:CYS326 2.4 42.0 1.0
SG A:CYS331 2.4 36.6 1.0
SG B:CYS326 2.4 37.5 1.0
CB A:CYS331 3.2 38.7 1.0
CB B:CYS331 3.3 42.3 1.0
CB A:CYS326 3.5 37.2 1.0
CB B:CYS326 3.5 39.0 1.0
CA A:CYS331 3.6 46.3 1.0
CA B:CYS331 3.6 41.1 1.0
N A:MET332 3.9 41.7 1.0
N B:MET332 4.1 42.3 1.0
N A:GLY333 4.1 40.9 1.0
C A:CYS331 4.2 47.7 1.0
N B:GLY333 4.2 42.8 1.0
C B:CYS331 4.3 44.4 1.0
CA A:GLY333 4.6 39.5 1.0
CA B:GLY333 4.6 42.3 1.0
CA A:CYS326 4.8 46.4 1.0
N A:CYS331 4.8 51.2 1.0
CA B:CYS326 4.9 49.6 1.0
N B:CYS331 4.9 40.1 1.0
O B:HOH1011 4.9 39.2 1.0
O B:ILE330 4.9 44.4 1.0
C A:MET332 5.0 37.8 1.0

Reference:

A.V.Pensa, M.A.Cinelli, H.Li, G.Chreifi, P.Mukherjee, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines As Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem. V. 60 7146 2017.
ISSN: ISSN 1520-4804
PubMed: 28776992
DOI: 10.1021/ACS.JMEDCHEM.7B00835
Page generated: Mon Oct 28 13:28:52 2024

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