Zinc in PDB 6av6: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6 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) 39.13 / 2.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.643, 152.780, 108.882, 90.00, 90.78, 90.00
R / Rfree (%) 19.4 / 23.9

Other elements in 6av6:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 atoms
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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine (pdb code 6av6). 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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6av6

Go back to Zinc Binding Sites List in 6av6
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn505

b:52.9
occ:1.00
SG A:CYS99 2.3 56.2 1.0
SG A:CYS94 2.4 63.7 1.0
SG B:CYS94 2.4 52.5 1.0
SG B:CYS99 2.4 46.9 1.0
CB B:CYS99 3.2 36.4 1.0
CB A:CYS99 3.3 44.1 1.0
CB B:CYS94 3.3 54.2 1.0
CB A:CYS94 3.3 52.4 1.0
CA B:CYS99 3.7 48.7 1.0
CA A:CYS99 3.8 62.5 1.0
N A:GLY101 4.1 60.1 1.0
N B:LEU100 4.2 49.7 1.0
N A:LEU100 4.2 60.3 1.0
N B:GLY101 4.2 53.8 1.0
C B:CYS99 4.3 51.3 1.0
CA A:GLY101 4.4 58.6 1.0
C A:CYS99 4.4 58.2 1.0
CA B:GLY101 4.5 46.1 1.0
CA B:CYS94 4.7 55.7 1.0
CA A:CYS94 4.8 63.0 1.0
N B:CYS99 5.0 45.4 1.0

Zinc binding site 2 out of 2 in 6av6

Go back to Zinc Binding Sites List in 6av6
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn505

b:42.6
occ:1.00
SG C:CYS94 2.3 42.2 1.0
SG C:CYS99 2.4 43.5 1.0
SG D:CYS99 2.4 39.6 1.0
SG D:CYS94 2.5 46.0 1.0
CB D:CYS99 3.1 35.0 1.0
CB C:CYS99 3.2 36.5 1.0
CB C:CYS94 3.4 46.1 1.0
CB D:CYS94 3.4 46.8 1.0
CA D:CYS99 3.7 40.7 1.0
CA C:CYS99 3.7 53.8 1.0
N D:GLY101 4.0 39.4 1.0
N C:GLY101 4.0 49.5 1.0
N D:LEU100 4.1 40.9 1.0
N C:LEU100 4.2 55.8 1.0
C D:CYS99 4.3 45.0 1.0
C C:CYS99 4.3 52.0 1.0
CA D:GLY101 4.3 37.8 1.0
CA C:GLY101 4.4 52.6 1.0
CA C:CYS94 4.7 48.1 1.0
CA D:CYS94 4.8 53.0 1.0
N D:CYS99 5.0 45.2 1.0
C D:LEU100 5.0 43.8 1.0
C C:LEU100 5.0 47.9 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Wed Dec 16 11:30:53 2020

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