Atomistry » Zinc » PDB 5xgw-5xwi » 5xui
Atomistry »
  Zinc »
    PDB 5xgw-5xwi »
      5xui »

Zinc 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:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5xui

Go back to Zinc Binding Sites List in 5xui
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:53.0
occ:1.00
NE2 A:HIS563 1.7 54.2 1.0
OD2 A:ASP564 1.8 53.4 1.0
OD1 A:ASP674 2.1 58.5 1.0
NE2 A:HIS529 2.1 38.6 1.0
CE1 A:HIS563 2.2 56.2 1.0
O A:HOH901 2.4 41.9 1.0
OD2 A:ASP674 2.5 63.2 1.0
O A:HOH904 2.6 34.2 1.0
CG A:ASP674 2.7 53.4 1.0
CG A:ASP564 2.8 46.8 1.0
CE1 A:HIS529 3.0 42.1 1.0
CD2 A:HIS563 3.0 52.5 1.0
O A:HOH909 3.2 20.4 1.0
CD2 A:HIS529 3.3 43.0 1.0
OD1 A:ASP564 3.4 49.4 1.0
O A:HOH912 3.4 24.4 1.0
ND1 A:HIS563 3.5 47.4 1.0
O A:HOH902 3.8 19.0 1.0
CG A:HIS563 3.9 45.3 1.0
CB A:ASP564 4.0 44.3 1.0
MG A:MG802 4.1 53.6 1.0
ND1 A:HIS529 4.1 41.4 1.0
CD2 A:HIS525 4.2 57.2 1.0
CB A:ASP674 4.2 46.2 1.0
CG A:HIS529 4.3 44.0 1.0
O A:HOH905 4.3 37.4 1.0
NE2 A:HIS525 4.6 57.6 1.0
CA A:ASP674 4.8 44.9 1.0
O A:ASP674 4.9 42.4 1.0

Zinc binding site 2 out of 2 in 5xui

Go back to Zinc Binding Sites List in 5xui
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:52.8
occ:1.00
NE2 B:HIS563 1.5 51.2 1.0
CE1 B:HIS563 1.7 49.2 1.0
OD2 B:ASP564 1.9 48.2 1.0
NE2 B:HIS529 2.1 34.7 1.0
OD1 B:ASP674 2.2 39.8 1.0
O B:HOH901 2.5 43.1 1.0
O B:HOH911 2.7 65.0 1.0
CG B:ASP564 2.9 43.4 1.0
CD2 B:HIS563 2.9 51.7 1.0
CG B:ASP674 2.9 37.5 1.0
O B:HOH909 3.0 18.4 1.0
ND1 B:HIS563 3.0 47.3 1.0
OD2 B:ASP674 3.0 39.8 1.0
CE1 B:HIS529 3.1 35.5 1.0
CD2 B:HIS529 3.1 37.1 1.0
OD1 B:ASP564 3.3 47.8 1.0
CG B:HIS563 3.5 45.3 1.0
MG B:MG802 3.6 40.0 1.0
CD2 B:HIS525 4.0 48.8 1.0
O B:HOH908 4.0 38.4 1.0
CB B:ASP564 4.1 41.4 1.0
ND1 B:HIS529 4.2 35.1 1.0
CG B:HIS529 4.3 34.9 1.0
CB B:ASP674 4.3 35.5 1.0
O B:HOH903 4.4 48.8 1.0
NE2 B:HIS525 4.4 46.9 1.0
O B:ASP674 4.7 41.5 1.0
CA B:ASP674 4.9 36.7 1.0
O B:HOH905 4.9 30.9 1.0
O B:HOH902 4.9 35.1 1.0
CG2 B:VAL533 4.9 34.8 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: Wed Dec 16 11:21:15 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy