Atomistry » Zinc » PDB 3udz-3ujp » 3ui7
Atomistry »
  Zinc »
    PDB 3udz-3ujp »
      3ui7 »

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: Wed Dec 16 04:54:44 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy