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Zinc in PDB 5unr: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile, PDB code: 5unr 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) 49.37 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.750, 111.220, 164.580, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 24.7

Other elements in 5unr:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile 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 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile (pdb code 5unr). 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 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile, PDB code: 5unr:

Zinc binding site 1 out of 1 in 5unr

Go back to Zinc Binding Sites List in 5unr
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile


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 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino)Methyl) Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn805

b:46.9
occ:1.00
 SG A:CYS331 2.4 47.3 1.0
SG A:CYS326 2.4 53.4 1.0
SG B:CYS326 2.5 47.9 1.0
SG B:CYS331 2.5 47.4 1.0
CB B:CYS331 3.2 51.9 1.0
CB A:CYS331 3.2 45.0 1.0
CB B:CYS326 3.4 40.5 1.0
CB A:CYS326 3.5 42.8 1.0
CA B:CYS331 3.5 52.0 1.0
CA A:CYS331 3.6 55.1 1.0
N A:MET332 3.9 53.6 1.0
N B:MET332 4.0 44.5 1.0
N A:GLY333 4.1 52.1 1.0
C A:CYS331 4.2 56.4 1.0
N B:GLY333 4.2 48.1 1.0
C B:CYS331 4.2 52.2 1.0
CA A:GLY333 4.6 52.2 1.0
CA B:GLY333 4.7 46.6 1.0
CA B:CYS326 4.8 54.5 1.0
N B:CYS331 4.8 52.5 1.0
N A:CYS331 4.8 55.1 1.0
O B:ILE330 4.8 56.3 1.0
CA A:CYS326 4.8 58.3 1.0
O B:HOH982 4.9 47.9 1.0
C A:MET332 4.9 47.9 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Mon Oct 28 11:17:56 2024

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