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Zinc in PDB 6poy: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6poy 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) 52.60 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.689, 153.410, 109.188, 90.00, 90.60, 90.00
R / Rfree (%) 19.8 / 26.1

Other elements in 6poy:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine (pdb code 6poy). 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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6poy:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6poy

Go back to Zinc Binding Sites List in 6poy
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:49.4
occ:1.00
 SG A:CYS99 2.3 41.3 1.0
SG A:CYS94 2.3 50.6 1.0
SG B:CYS94 2.5 43.8 1.0
SG B:CYS99 2.5 43.7 1.0
CB A:CYS99 3.3 40.7 1.0
CB B:CYS99 3.4 41.6 1.0
CB A:CYS94 3.4 46.3 1.0
CB B:CYS94 3.6 42.0 1.0
CA A:CYS99 3.7 48.0 1.0
CA B:CYS99 3.9 40.2 1.0
N A:LEU100 4.0 61.2 1.0
N A:GLY101 4.1 47.5 1.0
N B:GLY101 4.1 40.8 1.0
C A:CYS99 4.3 58.7 1.0
N B:LEU100 4.3 39.1 1.0
CA B:GLY101 4.5 35.5 1.0
CA A:GLY101 4.5 58.5 1.0
C B:CYS99 4.5 49.1 1.0
CA A:CYS94 4.8 49.9 1.0
C A:LEU100 4.9 53.3 1.0

Zinc binding site 2 out of 2 in 6poy

Go back to Zinc Binding Sites List in 6poy
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn506

b:35.3
occ:1.00
 SG C:CYS94 2.2 39.3 1.0
SG C:CYS99 2.4 41.2 1.0
SG D:CYS99 2.4 36.5 1.0
SG D:CYS94 2.5 42.8 1.0
CB D:CYS99 3.2 36.4 1.0
CB C:CYS99 3.3 31.5 1.0
CB C:CYS94 3.4 37.2 1.0
CB D:CYS94 3.4 33.5 1.0
CA D:CYS99 3.8 44.0 1.0
CA C:CYS99 3.8 47.3 1.0
N C:GLY101 4.1 35.5 1.0
N C:LEU100 4.1 52.7 1.0
N D:GLY101 4.1 42.7 1.0
N D:LEU100 4.2 36.4 1.0
C C:CYS99 4.3 50.0 1.0
C D:CYS99 4.3 45.8 1.0
CA D:GLY101 4.4 39.2 1.0
CA C:GLY101 4.5 41.1 1.0
CA C:CYS94 4.7 36.7 1.0
CA D:CYS94 4.9 41.0 1.0
C C:LEU100 5.0 42.3 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 05:17:22 2024

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