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Zinc 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:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 4zo5

Go back to Zinc Binding Sites List in 4zo5
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:57.8
occ:1.00
 OD2 A:ASP554 2.2 35.3 1.0
OD1 A:ASP664 2.2 52.2 1.0
NE2 A:HIS519 2.2 46.7 1.0
NE2 A:HIS553 2.3 47.7 1.0
O A:HOH902 2.3 35.4 1.0
CD2 A:HIS553 3.0 47.7 1.0
CG A:ASP664 3.0 48.4 1.0
CG A:ASP554 3.1 30.8 1.0
CE1 A:HIS519 3.2 46.5 1.0
OD2 A:ASP664 3.2 52.3 1.0
CD2 A:HIS519 3.2 46.9 1.0
CE1 A:HIS553 3.4 47.5 1.0
OD1 A:ASP554 3.6 30.5 1.0
MG A:MG802 3.8 45.6 1.0
CD2 A:HIS515 3.8 54.8 1.0
NE2 A:HIS515 3.9 54.3 1.0
O A:HOH905 3.9 38.3 1.0
CG A:HIS553 4.2 46.3 1.0
CB A:ASP554 4.3 37.0 1.0
ND1 A:HIS519 4.3 47.8 1.0
CG A:HIS519 4.4 46.1 1.0
ND1 A:HIS553 4.4 47.8 1.0
CB A:ASP664 4.4 38.6 1.0
O A:HOH903 4.5 32.3 1.0
C12 A:4PX803 4.7 39.6 1.0
CG2 A:VAL523 4.8 44.5 1.0
CA A:ASP664 4.8 36.5 1.0
O A:ASP664 4.9 39.0 1.0
O A:HOH901 4.9 27.5 1.0

Zinc binding site 2 out of 2 in 4zo5

Go back to Zinc Binding Sites List in 4zo5
Zinc 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 Zinc with other atoms in the Zn 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:Zn801

b:90.2
occ:1.00
 NE2 B:HIS519 1.9 48.3 1.0
OD2 B:ASP554 2.1 64.0 1.0
OD1 B:ASP664 2.3 68.3 1.0
NE2 B:HIS553 2.5 65.2 1.0
O B:HOH903 2.6 47.0 1.0
CE1 B:HIS519 2.9 47.8 1.0
CD2 B:HIS519 2.9 49.1 1.0
CG B:ASP664 3.2 68.5 1.0
CG B:ASP554 3.2 62.2 1.0
CD2 B:HIS553 3.3 65.5 1.0
OD2 B:ASP664 3.4 82.3 1.0
CE1 B:HIS553 3.5 64.3 1.0
CD2 B:HIS515 3.6 64.6 1.0
O B:HOH905 3.7 54.7 1.0
NE2 B:HIS515 3.7 64.2 1.0
OD1 B:ASP554 3.8 61.8 1.0
CG B:HIS519 4.0 48.1 1.0
ND1 B:HIS519 4.1 48.4 1.0
CB B:ASP554 4.3 59.0 1.0
CG B:HIS553 4.4 63.5 1.0
MG B:MG802 4.5 72.7 1.0
CB B:ASP664 4.5 54.2 1.0
ND1 B:HIS553 4.5 64.8 1.0
CG2 B:VAL523 4.7 54.5 1.0
O B:ASP664 4.8 58.4 1.0
CA B:ASP664 4.9 53.0 1.0
CG B:HIS515 4.9 62.5 1.0
O B:HOH902 5.0 71.9 1.0
CE2 B:TYR514 5.0 52.9 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 Oct 27 11:53:09 2024

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