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Magnesium in PDB 3uuo: The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia

Enzymatic activity of The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia

All present enzymatic activity of The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia, PDB code: 3uuo was solved by G.D.Ho, S.Yang, J.Smotryski, A.Bercovici, T.Nechuta, E.M.Smith, W.Mcelroy, Z.Tan, D.Tulshian, B.Mckittrick, W.J.Greenlee, A.Hruza, L.Xiao, D.Rindgen, M.Guzzi, X.Zhang, C.Bleickardt, D.Mullins, R.Hodgson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.79 / 2.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.566, 82.231, 161.340, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.7

Other elements in 3uuo:

The structure of The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia (pdb code 3uuo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia, PDB code: 3uuo:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 3uuo

Go back to Magnesium Binding Sites List in 3uuo
Magnesium binding site 1 out of 2 in the The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg771

b:29.1
occ:1.00
 OD1 A:ASP564 2.0 35.0 1.0
O3 A:PO4773 2.0 32.6 1.0
O A:HOH774 2.1 36.4 1.0
O A:HOH66 2.1 27.9 1.0
O A:HOH2 2.1 31.0 1.0
O A:HOH49 2.1 24.6 1.0
CG A:ASP564 2.9 32.5 1.0
OD2 A:ASP564 3.3 29.8 1.0
P A:PO4773 3.3 38.5 1.0
HD2 A:HIS563 3.3 28.1 1.0
ZN A:ZN772 3.7 35.6 1.0
HD2 A:HIS595 3.7 36.7 1.0
O2 A:PO4773 3.7 36.5 1.0
O4 A:PO4773 3.8 35.3 1.0
HG3 A:GLU592 3.9 29.4 1.0
HD2 A:HIS567 3.9 36.3 1.0
O A:HOH62 4.0 35.7 1.0
HA A:ASP564 4.0 28.2 1.0
OG1 A:THR633 4.1 32.5 1.0
NE2 A:HIS595 4.1 36.3 1.0
CD2 A:HIS563 4.1 28.2 1.0
HB A:THR633 4.1 28.8 1.0
CD2 A:HIS595 4.1 37.3 1.0
OE2 A:GLU592 4.2 43.3 1.0
O A:HIS563 4.3 31.3 1.0
CB A:ASP564 4.3 28.8 1.0
HD2 A:HIS525 4.5 32.2 1.0
O1 A:PO4773 4.6 40.7 1.0
NE2 A:HIS563 4.6 28.2 1.0
O A:THR633 4.6 32.3 1.0
OD2 A:ASP674 4.6 37.5 1.0
HE2 A:HIS567 4.7 34.3 1.0
CA A:ASP564 4.7 28.9 1.0
CB A:THR633 4.7 28.7 1.0
CD2 A:HIS567 4.7 36.5 1.0
CG A:GLU592 4.8 31.3 1.0
HG1 A:THR633 4.8 33.8 1.0
HB3 A:ASP564 4.8 29.4 1.0
CD A:GLU592 4.9 48.4 1.0
HB2 A:ASP564 5.0 28.0 1.0
C A:HIS563 5.0 31.6 1.0

Magnesium binding site 2 out of 2 in 3uuo

Go back to Magnesium Binding Sites List in 3uuo
Magnesium binding site 2 out of 2 in the The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Discovery of Potent, Selectivity, and Orally Bioavailable Pyrozoloquinolines As PDE10 Inhibitors For the Treatment of Schizophrenia within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg771

b:37.7
occ:1.00
 O B:HOH29 2.0 34.7 1.0
O B:HOH69 2.1 33.2 1.0
OD1 B:ASP564 2.1 33.5 1.0
O1 B:PO4773 2.1 45.0 1.0
O B:HOH68 2.2 34.5 1.0
O B:HOH23 2.3 29.5 1.0
CG B:ASP564 3.1 33.4 1.0
P B:PO4773 3.3 46.2 1.0
HD2 B:HIS563 3.5 33.4 1.0
OD2 B:ASP564 3.5 32.6 1.0
HE2 B:HIS595 3.5 34.0 1.0
O3 B:PO4773 3.7 45.2 1.0
ZN B:ZN772 3.7 37.5 1.0
HD2 B:HIS567 3.8 37.1 1.0
HD2 B:HIS595 3.8 34.7 1.0
O4 B:PO4773 3.9 43.9 1.0
NE2 B:HIS595 4.1 34.1 1.0
OG1 B:THR633 4.1 40.7 1.0
HG3 B:GLU592 4.1 43.3 1.0
HB B:THR633 4.1 42.0 1.0
OE2 B:GLU592 4.1 40.7 1.0
CD2 B:HIS563 4.2 33.4 1.0
HA B:ASP564 4.2 30.8 1.0
O B:HOH32 4.2 32.0 1.0
O B:HIS563 4.2 34.9 1.0
CD2 B:HIS595 4.2 35.1 1.0
HE2 B:HIS567 4.4 37.4 1.0
HD2 B:HIS525 4.4 39.5 1.0
CB B:ASP564 4.4 32.1 1.0
NE2 B:HIS563 4.5 32.5 1.0
O B:THR633 4.6 35.3 1.0
O2 B:PO4773 4.6 45.4 1.0
CD2 B:HIS567 4.6 37.8 1.0
CB B:THR633 4.7 42.1 1.0
OD2 B:ASP674 4.8 43.2 1.0
CA B:ASP564 4.8 32.0 1.0
HG1 B:THR633 4.8 41.6 1.0
O B:HOH15 4.9 41.6 1.0
NE2 B:HIS567 4.9 37.4 1.0
HB3 B:ASP564 4.9 32.7 1.0
CD B:GLU592 4.9 54.8 1.0
CG B:GLU592 5.0 43.5 1.0

Reference:

G.D.Ho, S.W.Yang, J.Smotryski, A.Bercovici, T.Nechuta, E.M.Smith, W.Mcelroy, Z.Tan, D.Tulshian, B.Mckittrick, W.J.Greenlee, A.Hruza, L.Xiao, D.Rindgen, D.Mullins, M.Guzzi, X.Zhang, C.Bleickardt, R.Hodgson. The Discovery of Potent, Selective, and Orally Active Pyrazoloquinolines As PDE10A Inhibitors For the Treatment of Schizophrenia. Bioorg.Med.Chem.Lett. V. 22 1019 2012.
ISSN: ISSN 0960-894X
PubMed: 22222034
DOI: 10.1016/J.BMCL.2011.11.127
Page generated: Thu Aug 15 12:39:38 2024

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