Atomistry » Magnesium » PDB 5xlf-5xuj » 5xui
Atomistry »
  Magnesium »
    PDB 5xlf-5xuj »
      5xui »

Magnesium in PDB 5xui: Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol

Enzymatic activity of Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol

All present enzymatic activity of Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol, PDB code: 5xui was solved by Y.Amano, K.Honbou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.46 / 2.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.345, 81.443, 158.745, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 27.2

Other elements in 5xui:

The structure of Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol (pdb code 5xui). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol, PDB code: 5xui:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 5xui

Go back to Magnesium Binding Sites List in 5xui
Magnesium binding site 1 out of 2 in the Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:53.6
occ:1.00
 O A:HOH905 1.8 37.4 1.0
OD1 A:ASP564 2.0 49.4 1.0
O A:HOH901 2.0 41.9 1.0
O A:HOH908 2.4 38.3 1.0
O A:HOH909 2.9 20.4 1.0
CG A:ASP564 3.1 46.8 1.0
CD2 A:HIS595 3.3 50.5 1.0
OG1 A:THR633 3.4 49.1 1.0
OE2 A:GLU592 3.4 66.3 1.0
NE2 A:HIS595 3.4 50.2 1.0
CD2 A:HIS563 3.5 52.5 1.0
O A:HIS563 3.5 41.9 1.0
OD2 A:ASP564 3.7 53.4 1.0
NE2 A:HIS563 3.8 54.2 1.0
ZN A:ZN801 4.1 53.0 1.0
CB A:THR633 4.1 48.0 1.0
CA A:ASP564 4.2 45.5 1.0
CB A:ASP564 4.2 44.3 1.0
CD A:GLU592 4.3 64.5 1.0
CG A:GLU592 4.3 62.8 1.0
C A:HIS563 4.3 46.5 1.0
O A:THR633 4.3 49.1 1.0
OD2 A:ASP674 4.4 63.2 1.0
CG A:HIS595 4.5 50.0 1.0
O A:HOH912 4.5 24.4 1.0
O A:HOH907 4.6 38.0 1.0
CE1 A:HIS595 4.6 50.8 1.0
CG A:HIS563 4.6 45.3 1.0
N A:ASP564 4.7 45.8 1.0
C A:THR633 4.8 48.2 1.0
O A:HOH902 4.9 19.0 1.0
CE1 A:HIS563 5.0 56.2 1.0

Magnesium binding site 2 out of 2 in 5xui

Go back to Magnesium Binding Sites List in 5xui
Magnesium binding site 2 out of 2 in the Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of PDE10A in Complex with 2-Methyl-5-[2-([1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Et Hyl]Pyrazolo[1,5-A]Pyrimidin-7-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:40.0
occ:1.00
 O B:HOH904 1.7 38.5 1.0
OD1 B:ASP564 1.9 47.8 1.0
O B:HOH901 1.9 43.1 1.0
O B:HOH905 2.1 30.9 1.0
O B:HOH909 2.2 18.4 1.0
O B:HOH902 2.6 35.1 1.0
CG B:ASP564 2.9 43.4 1.0
O B:HOH906 3.0 28.7 1.0
OD2 B:ASP564 3.3 48.2 1.0
NE2 B:HIS563 3.4 51.2 1.0
ZN B:ZN801 3.6 52.8 1.0
O B:HOH908 3.7 38.4 1.0
CD2 B:HIS563 3.8 51.7 1.0
NE2 B:HIS595 4.0 47.7 1.0
OE2 B:GLU592 4.1 53.1 1.0
CB B:ASP564 4.2 41.4 1.0
OG1 B:THR633 4.2 38.8 1.0
CD2 B:HIS567 4.3 40.6 1.0
CD2 B:HIS595 4.4 48.4 1.0
OD2 B:ASP674 4.4 39.8 1.0
O B:THR633 4.5 45.7 1.0
NE2 B:HIS567 4.5 38.0 1.0
CD2 B:HIS525 4.5 48.8 1.0
CE1 B:HIS563 4.6 49.2 1.0
NE2 B:HIS525 4.6 46.9 1.0
CA B:ASP564 4.6 46.3 1.0
O B:HOH903 4.6 48.8 1.0
O B:HIS563 4.7 44.9 1.0
O B:HOH911 4.8 65.0 1.0
CD B:GLU592 4.9 54.5 1.0
CB B:THR633 4.9 37.9 1.0
CG B:HIS563 5.0 45.3 1.0
CG B:GLU592 5.0 55.2 1.0

Reference:

A.Chino, R.Seo, Y.Amano, I.Namatame, W.Hamaguchi, K.Honbou, T.Mihara, M.Yamazaki, M.Tomishima, N.Masuda. Fragment-Based Discovery of Pyrimido[1,2-B]Indazole PDE10A Inhibitors. Chem. Pharm. Bull. V. 66 286 2018.
ISSN: ISSN 1347-5223
PubMed: 29491261
DOI: 10.1248/CPB.C17-00836
Page generated: Mon Sep 30 09:44:15 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy