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Zinc 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:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 3uuo

Go back to Zinc Binding Sites List in 3uuo
Zinc 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 Zinc with other atoms in the Zn 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:Zn772

b:35.6
occ:1.00
 OD1 A:ASP674 2.1 34.5 1.0
OD2 A:ASP564 2.2 29.8 1.0
NE2 A:HIS529 2.2 32.7 1.0
NE2 A:HIS563 2.2 28.2 1.0
O4 A:PO4773 2.3 35.3 1.0
O A:HOH774 2.5 36.4 1.0
CD2 A:HIS563 3.0 28.2 1.0
CG A:ASP674 3.1 33.3 1.0
CG A:ASP564 3.1 32.5 1.0
HD2 A:HIS563 3.1 28.1 1.0
CD2 A:HIS529 3.2 33.4 1.0
CE1 A:HIS529 3.3 32.8 1.0
OD2 A:ASP674 3.3 37.5 1.0
P A:PO4773 3.3 38.5 1.0
CE1 A:HIS563 3.4 28.1 1.0
HD2 A:HIS529 3.4 34.2 1.0
HE1 A:HIS529 3.5 32.1 1.0
HD2 A:HIS525 3.6 32.2 1.0
O3 A:PO4773 3.6 32.6 1.0
OD1 A:ASP564 3.6 35.0 1.0
MG A:MG771 3.7 29.1 1.0
HE1 A:HIS563 3.7 27.8 1.0
HG21 A:VAL533 3.9 27.9 1.0
O2 A:PO4773 3.9 36.5 1.0
O A:HOH7 4.0 32.3 1.0
HB2 A:ASP564 4.1 28.0 1.0
CG A:HIS563 4.2 27.5 1.0
CB A:ASP564 4.3 28.8 1.0
CG A:HIS529 4.3 32.2 1.0
ND1 A:HIS529 4.4 34.1 1.0
HA A:ASP674 4.4 25.7 1.0
ND1 A:HIS563 4.4 28.3 1.0
CB A:ASP674 4.4 27.2 1.0
HE2 A:TYR524 4.5 33.2 1.0
HB A:THR633 4.5 28.8 1.0
CD2 A:HIS525 4.6 33.3 1.0
O1 A:PO4773 4.7 40.7 1.0
O A:HOH2 4.7 31.0 1.0
HB2 A:ASP674 4.7 27.7 1.0
CG2 A:VAL533 4.9 27.6 1.0
HB3 A:ASP564 4.9 29.4 1.0
O A:HOH49 4.9 24.6 1.0
CA A:ASP674 5.0 25.4 1.0
HE2 A:HIS525 5.0 32.0 1.0

Zinc binding site 2 out of 2 in 3uuo

Go back to Zinc Binding Sites List in 3uuo
Zinc 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 Zinc with other atoms in the Zn 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:Zn772

b:37.5
occ:1.00
 O B:HOH68 2.1 34.5 1.0
OD2 B:ASP564 2.2 32.6 1.0
O4 B:PO4773 2.2 43.9 1.0
NE2 B:HIS563 2.2 32.5 1.0
NE2 B:HIS529 2.2 31.8 1.0
OD1 B:ASP674 2.2 30.3 1.0
CG B:ASP564 3.1 33.4 1.0
CD2 B:HIS563 3.1 33.4 1.0
CE1 B:HIS529 3.2 32.1 1.0
CG B:ASP674 3.2 33.7 1.0
CD2 B:HIS529 3.2 32.4 1.0
CE1 B:HIS563 3.2 31.9 1.0
P B:PO4773 3.3 46.2 1.0
HD2 B:HIS563 3.3 33.4 1.0
HE1 B:HIS529 3.4 32.1 1.0
HD2 B:HIS525 3.4 39.5 1.0
HD2 B:HIS529 3.5 32.9 1.0
HE1 B:HIS563 3.5 31.3 1.0
OD2 B:ASP674 3.5 43.2 1.0
OD1 B:ASP564 3.5 33.5 1.0
O1 B:PO4773 3.6 45.0 1.0
MG B:MG771 3.7 37.7 1.0
HG21 B:VAL533 3.9 29.5 1.0
O B:HOH6 4.0 29.8 1.0
O3 B:PO4773 4.0 45.2 1.0
HB2 B:ASP564 4.1 32.3 1.0
CB B:ASP564 4.3 32.1 1.0
CG B:HIS563 4.3 32.7 1.0
HE2 B:TYR524 4.3 32.7 1.0
ND1 B:HIS563 4.3 33.9 1.0
CG B:HIS529 4.4 31.3 1.0
ND1 B:HIS529 4.4 33.3 1.0
HA B:ASP674 4.4 26.2 1.0
CD2 B:HIS525 4.5 39.3 1.0
CB B:ASP674 4.5 27.4 1.0
HB B:THR633 4.6 42.0 1.0
O2 B:PO4773 4.6 45.4 1.0
O B:HOH29 4.7 34.7 1.0
HB2 B:ASP674 4.8 27.8 1.0
HB3 B:ASP564 4.8 32.7 1.0
HE2 B:HIS525 4.9 39.3 1.0
CG2 B:VAL533 4.9 30.4 1.0
O B:ASP674 4.9 30.1 1.0
CA B:ASP674 5.0 26.6 1.0
HG11 B:VAL533 5.0 31.8 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: Sat Oct 26 17:27:54 2024

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