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Zinc 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:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Discovery of Orally Active Pyrazoloquinoline As A Potent PDE10 Inhibitor For the Management of Schizophrenia, PDB code: 3ui7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3ui7

Go back to Zinc Binding Sites List in 3ui7
Zinc 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 Zinc with other atoms in the Zn 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:Zn772

b:39.8
occ:1.00
 OD1 A:ASP674 2.0 35.5 1.0
OD2 A:ASP564 2.2 32.8 1.0
NE2 A:HIS563 2.2 40.2 1.0
O A:HOH30 2.2 22.7 1.0
NE2 A:HIS529 2.3 43.1 1.0
O A:HOH773 2.6 26.7 1.0
CG A:ASP674 2.9 39.1 1.0
CD2 A:HIS563 3.1 40.7 1.0
CG A:ASP564 3.2 40.0 1.0
CE1 A:HIS563 3.2 40.2 1.0
OD2 A:ASP674 3.2 45.0 1.0
CD2 A:HIS529 3.2 43.7 1.0
CE1 A:HIS529 3.3 42.6 1.0
OD1 A:ASP564 3.6 43.0 1.0
MG A:MG771 3.7 38.4 1.0
CD2 A:HIS525 4.1 49.5 1.0
CG A:HIS563 4.3 39.7 1.0
CB A:ASP674 4.3 38.4 1.0
ND1 A:HIS563 4.3 40.8 1.0
CB A:ASP564 4.4 38.8 1.0
CG A:HIS529 4.4 41.6 1.0
ND1 A:HIS529 4.4 43.0 1.0
NE2 A:HIS525 4.5 49.5 1.0
O A:HOH10 4.7 21.9 1.0
CG2 A:VAL533 4.8 33.0 1.0
O A:ASP674 4.8 42.8 1.0
CA A:ASP674 4.8 37.1 1.0
O A:HOH25 4.8 43.7 1.0

Zinc binding site 2 out of 2 in 3ui7

Go back to Zinc Binding Sites List in 3ui7
Zinc 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 Zinc with other atoms in the Zn 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:Zn772

b:48.0
occ:1.00
 OD2 B:ASP564 2.2 46.3 1.0
NE2 B:HIS563 2.3 45.0 1.0
NE2 B:HIS529 2.3 47.0 1.0
OD1 B:ASP674 2.3 41.5 1.0
O B:HOH109 2.5 32.0 1.0
CD2 B:HIS563 3.1 45.6 1.0
CG B:ASP564 3.1 42.3 1.0
CG B:ASP674 3.2 42.7 1.0
CD2 B:HIS529 3.2 47.4 1.0
CE1 B:HIS529 3.3 46.7 1.0
CE1 B:HIS563 3.3 44.2 1.0
OD2 B:ASP674 3.4 54.5 1.0
OD1 B:ASP564 3.5 39.3 1.0
O B:HOH104 3.5 34.1 1.0
MG B:MG771 3.6 28.8 1.0
O B:HOH115 4.0 34.7 1.0
CD2 B:HIS525 4.2 48.4 1.0
CG B:HIS563 4.3 45.1 1.0
CB B:ASP564 4.3 44.0 1.0
O B:HOH119 4.4 45.8 1.0
ND1 B:HIS563 4.4 45.3 1.0
CG B:HIS529 4.4 45.6 1.0
ND1 B:HIS529 4.4 47.3 1.0
CB B:ASP674 4.5 41.1 1.0
NE2 B:HIS525 4.5 48.1 1.0
O B:HOH112 4.7 36.5 1.0
O B:HOH117 4.9 28.7 1.0
O B:ASP674 4.9 42.9 1.0
CA B:ASP674 4.9 39.3 1.0
CG2 B:VAL533 4.9 37.8 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: Sat Oct 26 17:21:38 2024

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