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Magnesium in PDB 3ui7: Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia

Enzymatic activity of Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia

All present enzymatic activity of Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia, PDB code: 3ui7 was solved by S.Yang, J.Smotryski, W.Mcelroy, G.Ho, D.Tulshian, W.J.Greenlee, R.Hodgson, L.Xiao, A.Hruza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.29 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.539, 81.611, 158.577, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 24

Other elements in 3ui7:

The structure of Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia (pdb code 3ui7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia, PDB code: 3ui7:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 3ui7

Go back to Magnesium Binding Sites List in 3ui7
Magnesium binding site 1 out of 2 in the Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg771

b:38.4
occ:1.00
 OD1 A:ASP564 1.9 43.0 1.0
O A:HOH30 1.9 22.7 1.0
O A:HOH29 2.0 31.9 1.0
O A:HOH10 2.1 21.9 1.0
O A:HOH25 2.2 43.7 1.0
CG A:ASP564 3.0 40.0 1.0
OD2 A:ASP564 3.4 32.8 1.0
ZN A:ZN772 3.7 39.8 1.0
OE2 A:GLU592 3.8 56.7 1.0
NE2 A:HIS595 4.0 54.7 1.0
O A:HIS563 4.1 44.5 1.0
CD2 A:HIS595 4.2 55.0 1.0
CD2 A:HIS563 4.2 40.7 1.0
CD2 A:HIS567 4.2 58.7 1.0
OG1 A:THR633 4.3 45.2 1.0
CB A:ASP564 4.3 38.8 1.0
O A:HOH773 4.4 26.7 1.0
O A:HOH31 4.4 29.8 1.0
NE2 A:HIS563 4.5 40.2 1.0
CD2 A:HIS525 4.6 49.5 1.0
NE2 A:HIS567 4.6 58.9 1.0
CA A:ASP564 4.6 38.9 1.0
OD2 A:ASP674 4.6 45.0 1.0
NE2 A:HIS525 4.7 49.5 1.0
CD A:GLU592 4.7 65.2 1.0
O A:THR633 4.8 40.4 1.0
CG A:GLU592 4.8 57.4 1.0
C A:HIS563 4.9 43.7 1.0
CB A:THR633 4.9 41.9 1.0

Magnesium binding site 2 out of 2 in 3ui7

Go back to Magnesium Binding Sites List in 3ui7
Magnesium binding site 2 out of 2 in the Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg771

b:28.8
occ:1.00
 O B:HOH112 2.0 36.5 1.0
OD1 B:ASP564 2.0 39.3 1.0
O B:HOH118 2.2 30.3 1.0
O B:HOH104 2.4 34.1 1.0
O B:HOH117 2.4 28.7 1.0
CG B:ASP564 3.0 42.3 1.0
OD2 B:ASP564 3.4 46.3 1.0
ZN B:ZN772 3.6 48.0 1.0
OE2 B:GLU592 3.7 69.9 1.0
NE2 B:HIS595 4.0 57.0 1.0
OG1 B:THR633 4.1 50.1 1.0
O B:HOH119 4.2 45.8 1.0
O B:HIS563 4.2 49.8 1.0
CD2 B:HIS563 4.2 45.6 1.0
CD2 B:HIS595 4.2 57.6 1.0
CB B:ASP564 4.3 44.0 1.0
O B:HOH109 4.5 32.0 1.0
NE2 B:HIS563 4.5 45.0 1.0
CD2 B:HIS567 4.5 54.0 1.0
O B:THR633 4.6 50.0 1.0
O B:HOH56 4.6 37.0 1.0
OD2 B:ASP674 4.6 54.5 1.0
CB B:THR633 4.7 50.8 1.0
NE2 B:HIS567 4.7 53.9 1.0
CA B:ASP564 4.7 44.1 1.0
CD2 B:HIS525 4.8 48.4 1.0
CD B:GLU592 4.8 79.1 1.0
O B:HOH100 4.9 44.5 1.0
NE2 B:HIS525 4.9 48.1 1.0
C B:HIS563 5.0 48.7 1.0

Reference:

S.W.Yang, J.Smotryski, W.T.Mcelroy, Z.Tan, G.Ho, D.Tulshian, W.J.Greenlee, M.Guzzi, X.Zhang, D.Mullins, L.Xiao, A.Hruza, T.M.Chan, D.Rindgen, C.Bleickardt, R.Hodgson. Discovery of Orally Active Pyrazoloquinolines As Potent PDE10 Inhibitors For the Management of Schizophrenia. Bioorg.Med.Chem.Lett. V. 22 235 2012.
ISSN: ISSN 0960-894X
PubMed: 22142545
DOI: 10.1016/J.BMCL.2011.11.023
Page generated: Mon Dec 14 08:56:39 2020

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