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Zinc in PDB 6pp0: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-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-(Cyclobutylmethoxy)Phenyl)-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-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp0 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) 39.79 / 1.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.071, 152.948, 109.228, 90.00, 90.89, 90.00
R / Rfree (%) 20.7 / 26.1

Other elements in 6pp0:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-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-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pp0). 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-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp0:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6pp0

Go back to Zinc Binding Sites List in 6pp0
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-(Cyclobutylmethoxy)Phenyl)-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-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn507

b:45.5
occ:1.00
 SG A:CYS94 2.3 48.5 1.0
SG A:CYS99 2.4 43.3 1.0
SG B:CYS94 2.4 46.8 1.0
SG B:CYS99 2.4 43.1 1.0
CB B:CYS99 3.3 33.5 1.0
CB A:CYS99 3.3 37.3 1.0
CB B:CYS94 3.4 39.3 1.0
CB A:CYS94 3.4 53.3 1.0
CA B:CYS99 3.7 50.2 1.0
CA A:CYS99 3.8 44.8 1.0
N A:GLY101 3.9 45.8 1.0
N A:LEU100 4.1 54.2 1.0
CA A:GLY101 4.3 50.9 1.0
N B:GLY101 4.3 44.2 1.0
N B:LEU100 4.3 41.1 1.0
C A:CYS99 4.3 50.6 1.0
C B:CYS99 4.5 52.8 1.0
CA B:GLY101 4.7 39.7 1.0
CA B:CYS94 4.8 52.8 1.0
CA A:CYS94 4.8 49.9 1.0
C A:LEU100 4.9 42.5 1.0
N B:CYS99 5.0 48.5 1.0

Zinc binding site 2 out of 2 in 6pp0

Go back to Zinc Binding Sites List in 6pp0
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-(Cyclobutylmethoxy)Phenyl)-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-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn507

b:40.7
occ:1.00
 SG C:CYS94 2.3 39.3 1.0
SG C:CYS99 2.4 37.3 1.0
SG D:CYS99 2.4 35.5 1.0
SG D:CYS94 2.4 40.6 1.0
CB D:CYS99 3.2 37.1 1.0
CB C:CYS99 3.3 27.4 1.0
CB D:CYS94 3.4 39.4 1.0
CB C:CYS94 3.4 40.4 1.0
CA C:CYS99 3.7 47.6 1.0
CA D:CYS99 3.7 39.0 1.0
N C:GLY101 4.0 35.1 1.0
N C:LEU100 4.1 45.2 1.0
N D:LEU100 4.1 47.7 1.0
N D:GLY101 4.1 49.8 1.0
C C:CYS99 4.3 53.3 1.0
C D:CYS99 4.3 44.9 1.0
CA C:GLY101 4.4 46.5 1.0
CA D:GLY101 4.5 47.1 1.0
CA D:CYS94 4.8 46.5 1.0
CA C:CYS94 4.8 41.5 1.0
C C:LEU100 4.9 43.9 1.0
N C:CYS99 5.0 32.3 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 05:17:35 2024

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