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Zinc in PDB 6pox: Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

Enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

All present enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.15 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.716, 152.572, 108.711, 90.00, 90.89, 90.00
R / Rfree (%) 18.9 / 24.2

Other elements in 6pox:

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine (pdb code 6pox). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6pox

Go back to Zinc Binding Sites List in 6pox
Zinc binding site 1 out of 2 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-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 Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn508

b:53.4
occ:1.00
 SG A:CYS99 2.3 49.3 1.0
SG B:CYS94 2.4 49.4 1.0
SG B:CYS99 2.4 52.3 1.0
SG A:CYS94 2.4 52.0 1.0
CB B:CYS99 3.1 46.1 1.0
CB A:CYS99 3.3 39.7 1.0
CB A:CYS94 3.4 50.2 1.0
CB B:CYS94 3.4 43.8 1.0
CA B:CYS99 3.7 45.1 1.0
CA A:CYS99 3.8 46.8 1.0
N A:GLY101 4.1 44.1 1.0
N B:GLY101 4.2 40.7 1.0
N A:LEU100 4.2 55.2 1.0
N B:LEU100 4.2 42.9 1.0
C B:CYS99 4.4 48.9 1.0
C A:CYS99 4.4 52.0 1.0
CA A:GLY101 4.5 49.8 1.0
CA B:GLY101 4.5 37.6 1.0
CA A:CYS94 4.8 54.7 1.0
CA B:CYS94 4.8 48.1 1.0
N B:CYS99 4.9 48.1 1.0

Zinc binding site 2 out of 2 in 6pox

Go back to Zinc Binding Sites List in 6pox
Zinc binding site 2 out of 2 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn506

b:43.2
occ:1.00
 SG C:CYS99 2.3 39.2 1.0
SG C:CYS94 2.4 44.6 1.0
SG D:CYS99 2.4 41.4 1.0
SG D:CYS94 2.5 43.5 1.0
CB D:CYS99 3.3 35.0 1.0
CB C:CYS99 3.3 33.0 1.0
CB C:CYS94 3.4 45.6 1.0
CB D:CYS94 3.5 33.9 1.0
CA D:CYS99 3.7 41.8 1.0
CA C:CYS99 3.8 41.1 1.0
N D:GLY101 4.1 38.3 1.0
N C:GLY101 4.1 42.2 1.0
N D:LEU100 4.1 46.7 1.0
N C:LEU100 4.2 54.0 1.0
C C:CYS99 4.3 46.9 1.0
C D:CYS99 4.3 48.1 1.0
CA D:GLY101 4.5 38.6 1.0
CA C:GLY101 4.5 46.8 1.0
CA C:CYS94 4.8 43.7 1.0
CA D:CYS94 4.9 41.8 1.0
C D:LEU100 5.0 36.6 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Tue Oct 29 05:16:59 2024

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