Atomistry » Magnesium » PDB 4yp9-4z4g » 4ys7
Atomistry »
  Magnesium »
    PDB 4yp9-4z4g »
      4ys7 »

Magnesium in PDB 4ys7: Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A

Enzymatic activity of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A

All present enzymatic activity of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A, PDB code: 4ys7 was solved by D.F.Burdi, L.Herman, T.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.975, 81.630, 160.631, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 32.1

Other elements in 4ys7:

The structure of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A (pdb code 4ys7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A, PDB code: 4ys7:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4ys7

Go back to Magnesium Binding Sites List in 4ys7
Magnesium binding site 1 out of 2 in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:29.9
occ:1.00
 OD1 A:ASP564 1.8 45.1 1.0
O A:HOH904 2.0 38.0 1.0
O A:HOH910 2.0 56.2 1.0
O A:HOH903 2.0 26.8 1.0
O A:HOH902 2.3 32.9 1.0
CG A:ASP564 3.0 48.8 1.0
OD2 A:ASP564 3.4 49.2 1.0
OE2 A:GLU592 3.4 54.6 1.0
NE2 A:HIS595 3.7 54.8 1.0
ZN A:ZN801 3.9 46.6 1.0
CD2 A:HIS595 4.1 54.1 1.0
O A:HIS563 4.2 45.8 1.0
CD2 A:HIS563 4.2 45.2 1.0
OG1 A:THR633 4.2 42.3 1.0
CB A:ASP564 4.3 47.8 1.0
OD2 A:ASP674 4.4 39.8 1.0
CD A:GLU592 4.4 53.6 1.0
CD2 A:HIS567 4.4 52.2 1.0
CD2 A:HIS525 4.5 47.6 1.0
NE2 A:HIS525 4.5 50.7 1.0
NE2 A:HIS563 4.6 46.9 1.0
CG A:GLU592 4.6 55.3 1.0
O A:THR633 4.6 45.3 1.0
CA A:ASP564 4.7 48.8 1.0
CB A:THR633 4.7 44.5 1.0
NE2 A:HIS567 4.8 53.2 1.0
CE1 A:HIS595 4.8 54.4 1.0

Magnesium binding site 2 out of 2 in 4ys7

Go back to Magnesium Binding Sites List in 4ys7
Magnesium binding site 2 out of 2 in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:35.0
occ:1.00
 OD1 B:ASP564 1.8 41.7 1.0
O B:HOH908 1.9 41.1 1.0
O B:HOH912 1.9 41.7 1.0
O B:HOH909 2.0 22.8 1.0
O B:HOH903 2.0 36.8 1.0
O B:HOH906 2.0 35.1 1.0
CG B:ASP564 2.8 40.1 1.0
OD2 B:ASP564 3.1 36.1 1.0
O B:HOH911 3.6 50.9 1.0
ZN B:ZN801 3.7 43.4 1.0
OG1 B:THR633 4.0 43.9 1.0
NE2 B:HIS595 4.0 40.6 1.0
CD2 B:HIS563 4.1 37.1 1.0
OE2 B:GLU592 4.1 54.6 1.0
CB B:ASP564 4.2 41.0 1.0
O B:HIS563 4.2 42.3 1.0
CD2 B:HIS595 4.3 43.2 1.0
NE2 B:HIS563 4.3 39.9 1.0
O B:HOH910 4.3 38.8 1.0
O B:THR633 4.4 42.1 1.0
CD2 B:HIS567 4.5 44.1 1.0
OD2 B:ASP674 4.5 44.1 1.0
CD2 B:HIS525 4.5 43.7 1.0
NE2 B:HIS525 4.6 46.6 1.0
CA B:ASP564 4.6 41.9 1.0
NE2 B:HIS567 4.7 46.3 1.0
CB B:THR633 4.8 42.9 1.0
C B:HIS563 5.0 41.5 1.0
CD B:GLU592 5.0 55.2 1.0

Reference:

D.F.Burdi, J.E.Campbell, J.Wang, S.Zhao, H.Zhong, J.Wei, U.Campbell, L.Shao, L.Herman, P.Koch, P.G.Jones, M.C.Hewitt. Evolution and Synthesis of Novel Orally Bioavailable Inhibitors of PDE10A. Bioorg.Med.Chem.Lett. V. 25 1864 2015.
ISSN: ESSN 1464-3405
PubMed: 25863433
DOI: 10.1016/J.BMCL.2015.03.050
Page generated: Sat Sep 28 23:32:38 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy