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Zinc in PDB 4cap: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine, PDB code: 4cap 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) 92.19 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.769, 110.827, 165.206, 90.00, 90.00, 90.00
R / Rfree (%) 18.466 / 23.486

Other elements in 4cap:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine (pdb code 4cap). 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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine, PDB code: 4cap:

Zinc binding site 1 out of 1 in 4cap

Go back to Zinc Binding Sites List in 4cap
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1717

b:45.0
occ:1.00
 SG A:CYS326 2.3 56.6 1.0
SG A:CYS331 2.3 48.1 1.0
SG B:CYS331 2.4 44.4 1.0
SG B:CYS326 2.4 49.0 1.0
CB A:CYS331 3.3 46.4 1.0
CB B:CYS331 3.3 47.4 1.0
CB A:CYS326 3.4 56.5 1.0
CB B:CYS326 3.5 54.6 1.0
CA A:CYS331 3.6 55.4 1.0
CA B:CYS331 3.6 50.1 1.0
N A:MET332 3.9 52.7 1.0
N B:MET332 4.0 48.3 1.0
N A:GLY333 4.0 44.4 1.0
C A:CYS331 4.2 53.3 1.0
N B:GLY333 4.2 47.2 1.0
C B:CYS331 4.2 49.6 1.0
CA A:GLY333 4.5 41.9 1.0
CA B:GLY333 4.6 43.5 1.0
CA A:CYS326 4.7 61.8 1.0
CA B:CYS326 4.8 59.4 1.0
N A:CYS331 4.9 55.1 1.0
O B:ILE330 4.9 58.2 1.0
N B:CYS331 4.9 53.8 1.0
C A:MET332 4.9 49.0 1.0
CA A:MET332 5.0 51.3 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X
Page generated: Sat Oct 26 20:44:38 2024

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