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Magnesium in PDB 4dff: The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia

Enzymatic activity of The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia

All present enzymatic activity of The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia, PDB code: 4dff was solved by G.D.Ho, W.M.Seganish, A.Bercovici, D.Tulshian, W.J.Greenlee, R.Van Rijn, A.Hruza, L.Xiao, D.Rindgen, D.Mullins, M.Guzzi, X.Zhang, C.Bleichardt, R.Hodgson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 13.33 / 2.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.654, 81.177, 153.323, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 22.3

Other elements in 4dff:

The structure of The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A 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 Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia (pdb code 4dff). 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 Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia, PDB code: 4dff:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4dff

Go back to Magnesium Binding Sites List in 4dff
Magnesium binding site 1 out of 2 in the The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A 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 Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:39.0
occ:1.00
 O A:HOH921 1.9 40.8 1.0
O A:HOH909 1.9 32.0 1.0
OD1 A:ASP564 1.9 45.0 1.0
O A:HOH922 2.1 36.2 1.0
O A:HOH927 2.2 49.5 1.0
O A:HOH924 2.3 52.0 1.0
CG A:ASP564 2.9 41.9 1.0
OD2 A:ASP564 3.2 30.8 1.0
HD2 A:HIS563 3.2 41.4 1.0
ZN A:ZN802 3.5 47.7 1.0
HD2 A:HIS567 3.7 50.8 1.0
HD2 A:HIS595 4.0 53.6 1.0
CD2 A:HIS563 4.1 42.6 1.0
HA A:ASP564 4.1 44.3 1.0
OG1 A:THR633 4.1 43.6 1.0
HG3 A:GLU592 4.1 63.0 1.0
HB A:THR633 4.2 47.5 1.0
NE2 A:HIS595 4.2 51.8 1.0
CB A:ASP564 4.2 41.5 1.0
O A:HOH931 4.3 43.9 1.0
OE2 A:GLU592 4.3 70.3 1.0
OD2 A:ASP674 4.3 52.2 1.0
HD2 A:HIS525 4.4 49.3 1.0
O A:HIS563 4.4 47.1 1.0
NE2 A:HIS563 4.4 42.4 1.0
CD2 A:HIS595 4.4 53.3 1.0
HE2 A:HIS567 4.4 52.9 1.0
O A:THR633 4.5 52.3 1.0
CD2 A:HIS567 4.6 51.8 1.0
CD2 A:HIS525 4.7 49.3 1.0
HB3 A:ASP564 4.7 41.3 1.0
CA A:ASP564 4.7 43.7 1.0
NE2 A:HIS525 4.7 49.3 1.0
CB A:THR633 4.7 48.6 1.0
NE2 A:HIS567 4.9 52.8 1.0
OD1 A:ASP674 4.9 38.2 1.0
HB2 A:ASP564 4.9 41.0 1.0
HG1 A:THR633 4.9 44.5 1.0

Magnesium binding site 2 out of 2 in 4dff

Go back to Magnesium Binding Sites List in 4dff
Magnesium binding site 2 out of 2 in the The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A 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 Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:38.5
occ:1.00
 OD1 B:ASP564 1.9 46.8 1.0
O B:HOH905 2.0 34.5 1.0
O B:HOH917 2.0 41.4 1.0
O B:HOH916 2.1 40.6 1.0
O B:HOH914 2.2 36.7 1.0
O B:HOH921 2.3 44.7 1.0
CG B:ASP564 3.0 49.0 1.0
OD2 B:ASP564 3.4 44.9 1.0
HD2 B:HIS563 3.5 42.1 1.0
ZN B:ZN803 3.6 46.7 1.0
HD2 B:HIS567 3.8 57.5 1.0
O B:HOH911 3.8 47.1 1.0
HD2 B:HIS595 3.9 52.5 1.0
HA B:ASP564 4.0 44.1 1.0
HB B:THR633 4.0 46.8 1.0
CD2 B:HIS563 4.1 41.6 1.0
NE2 B:HIS595 4.1 53.0 1.0
HG3 B:GLU592 4.1 61.9 1.0
OE2 B:GLU592 4.2 51.4 1.0
O B:HIS563 4.2 48.5 1.0
OG1 B:THR633 4.2 55.3 1.0
CB B:ASP564 4.3 42.9 1.0
NE2 B:HIS563 4.3 40.2 1.0
CD2 B:HIS595 4.3 52.8 1.0
HE2 B:HIS567 4.4 57.6 1.0
OD2 B:ASP674 4.5 46.4 1.0
HD2 B:HIS525 4.5 54.2 1.0
O B:THR633 4.6 46.5 1.0
CD2 B:HIS567 4.6 57.9 1.0
CA B:ASP564 4.6 42.9 1.0
CB B:THR633 4.7 47.8 1.0
HB3 B:ASP564 4.8 44.4 1.0
CD2 B:HIS525 4.8 54.6 1.0
NE2 B:HIS567 4.8 57.8 1.0
NE2 B:HIS525 4.9 53.8 1.0
C B:HIS563 4.9 47.0 1.0
HB2 B:ASP564 5.0 41.2 1.0
HG1 B:THR633 5.0 56.0 1.0

Reference:

G.D.Ho, W.Michael Seganish, A.Bercovici, D.Tulshian, W.J.Greenlee, R.Van Rijn, A.Hruza, L.Xiao, D.Rindgen, D.Mullins, M.Guzzi, X.Zhang, C.Bleickardt, R.Hodgson. The Sar Development of Dihydroimidazoisoquinoline Derivatives As Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia. Bioorg.Med.Chem.Lett. V. 22 2585 2012.
ISSN: ISSN 0960-894X
PubMed: 22377514
DOI: 10.1016/J.BMCL.2012.01.113
Page generated: Thu Aug 15 17:05:33 2024

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