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

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine, PDB code: 6poz 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) 48.95 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.109, 153.259, 109.187, 90.00, 90.84, 90.00
R / Rfree (%) 19.1 / 25.1

Other elements in 6poz:

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

Zinc binding site 1 out of 2 in 6poz

Go back to Zinc Binding Sites List in 6poz
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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:56.2
occ:1.00
 SG A:CYS99 2.3 47.3 1.0
SG A:CYS94 2.4 55.9 1.0
SG B:CYS94 2.4 50.6 1.0
SG B:CYS99 2.4 49.4 1.0
CB A:CYS99 3.2 42.2 1.0
CB B:CYS99 3.3 38.4 1.0
CB A:CYS94 3.4 47.1 1.0
CB B:CYS94 3.4 51.4 1.0
CA A:CYS99 3.7 48.7 1.0
CA B:CYS99 3.8 44.6 1.0
N A:GLY101 4.0 64.9 1.0
N A:LEU100 4.2 58.7 1.0
N B:GLY101 4.3 51.8 1.0
C A:CYS99 4.3 58.0 1.0
N B:LEU100 4.3 42.2 1.0
CA A:GLY101 4.4 67.7 1.0
C B:CYS99 4.5 43.5 1.0
CA B:GLY101 4.6 43.9 1.0
CA A:CYS94 4.8 56.8 1.0
CA B:CYS94 4.8 57.4 1.0
C A:LEU100 5.0 59.0 1.0

Zinc binding site 2 out of 2 in 6poz

Go back to Zinc Binding Sites List in 6poz
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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn505

b:45.1
occ:1.00
 SG C:CYS99 2.3 42.2 1.0
SG C:CYS94 2.3 45.3 1.0
SG D:CYS99 2.4 41.4 1.0
SG D:CYS94 2.5 43.8 1.0
CB D:CYS99 3.1 40.7 1.0
CB C:CYS99 3.2 33.9 1.0
CB D:CYS94 3.4 44.3 1.0
CB C:CYS94 3.4 50.9 1.0
CA D:CYS99 3.7 53.8 1.0
CA C:CYS99 3.7 47.0 1.0
N C:GLY101 4.0 43.1 1.0
N D:LEU100 4.0 54.1 1.0
N D:GLY101 4.1 50.2 1.0
N C:LEU100 4.1 45.4 1.0
C D:CYS99 4.3 53.9 1.0
C C:CYS99 4.3 49.9 1.0
CA C:GLY101 4.4 48.7 1.0
CA D:GLY101 4.4 48.3 1.0
CA D:CYS94 4.8 56.7 1.0
CA C:CYS94 4.8 51.1 1.0
C D:LEU100 5.0 48.2 1.0
N D:CYS99 5.0 44.6 1.0
C C:LEU100 5.0 49.0 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 05:17:35 2024

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