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Magnesium in PDB 4zo5: PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione

Enzymatic activity of PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione

All present enzymatic activity of PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione, PDB code: 4zo5 was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.63 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.070, 81.380, 159.180, 90.00, 90.00, 90.00
R / Rfree (%) 23.8 / 28.5

Other elements in 4zo5:

The structure of PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione (pdb code 4zo5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione, PDB code: 4zo5:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4zo5

Go back to Magnesium Binding Sites List in 4zo5
Magnesium binding site 1 out of 2 in the PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:45.6
occ:1.00
 O A:HOH902 2.0 35.4 1.0
O A:HOH903 2.0 32.3 1.0
O A:HOH907 2.0 40.3 1.0
O A:HOH901 2.0 27.5 1.0
OD1 A:ASP554 2.2 30.5 1.0
CG A:ASP554 3.2 30.8 1.0
OD2 A:ASP554 3.4 35.3 1.0
OE2 A:GLU582 3.6 58.2 1.0
ZN A:ZN801 3.8 57.8 1.0
NE2 A:HIS585 4.0 56.5 1.0
C12 A:4PX803 4.0 39.6 1.0
OG1 A:THR623 4.3 50.0 1.0
O A:HIS553 4.3 45.1 1.0
CD2 A:HIS585 4.4 57.1 1.0
NE2 A:HIS515 4.5 54.3 1.0
CD2 A:HIS557 4.5 61.4 1.0
O A:THR623 4.5 41.2 1.0
OD2 A:ASP664 4.5 52.3 1.0
CD2 A:HIS553 4.5 47.7 1.0
C11 A:4PX803 4.5 40.1 1.0
CB A:ASP554 4.6 37.0 1.0
NE2 A:HIS557 4.6 60.7 1.0
CD A:GLU582 4.6 66.5 1.0
CG A:GLU582 4.8 58.1 1.0
CB A:THR623 4.8 47.3 1.0
CD2 A:HIS515 4.8 54.8 1.0
CA A:ASP554 4.9 38.7 1.0
NE2 A:HIS553 5.0 47.7 1.0

Magnesium binding site 2 out of 2 in 4zo5

Go back to Magnesium Binding Sites List in 4zo5
Magnesium binding site 2 out of 2 in the PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of PDE10 Complexed with 4-Isopropoxy-2-(2-(3-(4-Methoxyphenyl)-4-Oxo-3,4- Dihydroquinazolin-2-Yl)Ethyl)Isoindoline-1,3-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:72.7
occ:1.00
 O B:HOH902 1.9 71.9 1.0
O B:HOH905 2.1 54.7 1.0
O B:HOH903 2.3 47.0 1.0
OD1 B:ASP554 2.9 61.8 1.0
OE2 B:GLU582 3.0 53.2 1.0
O B:THR623 3.9 66.5 1.0
CG B:ASP554 3.9 62.2 1.0
CD B:GLU582 4.0 83.7 1.0
OG1 B:THR623 4.0 76.8 1.0
OD2 B:ASP554 4.2 64.0 1.0
NE2 B:HIS585 4.3 85.9 1.0
CG B:GLU582 4.3 82.2 1.0
C B:THR623 4.5 67.2 1.0
OD2 B:ASP664 4.5 82.3 1.0
CB B:THR623 4.5 72.7 1.0
ZN B:ZN801 4.5 90.2 1.0
CD2 B:HIS585 4.6 86.2 1.0
O B:HIS553 4.7 61.0 1.0
NE2 B:HIS557 4.8 74.8 1.0
NE2 B:HIS515 4.8 64.2 1.0
CD2 B:HIS557 4.9 74.8 1.0
CD2 B:HIS553 5.0 65.5 1.0

Reference:

C.D.Cox, E.D.Hostetler, B.A.Flores, J.L.Evelhoch, H.Fan, L.Gantert, M.Holahan, W.Eng, A.Joshi, G.Mcgaughey, X.Meng, M.Purcell, I.T.Raheem, K.Riffel, Y.Yan, J.J.Renger, S.M.Smith, P.J.Coleman. Discovery of [(11)C]Mk-8193 As A Pet Tracer to Measure Target Engagement of Phosphodiesterase 10A (PDE10A) Inhibitors. Bioorg.Med.Chem.Lett. V. 25 4893 2015.
ISSN: ESSN 1464-3405
PubMed: 26077491
DOI: 10.1016/J.BMCL.2015.05.080
Page generated: Sun Sep 29 00:05:26 2024

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