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Magnesium in PDB 2y0j: Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation.

Enzymatic activity of Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation.

All present enzymatic activity of Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation.:
3.1.4.17;

Protein crystallography data

The structure of Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation., PDB code: 2y0j was solved by J.Kehler, A.Ritzen, M.Langgard, S.L.Petersen, C.T.Christoffersen, J.Nielsen, J.P.Kilburn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.20 / 2.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.380, 81.690, 160.620, 90.00, 90.00, 90.00
R / Rfree (%) 22.09 / 28.445

Other elements in 2y0j:

The structure of Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation. also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation. (pdb code 2y0j). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation., PDB code: 2y0j:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 2y0j

Go back to Magnesium Binding Sites List in 2y0j
Magnesium binding site 1 out of 2 in the Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1762

b:4.9
occ:1.00
 O A:HOH2046 1.9 11.9 1.0
O A:HOH2059 1.9 9.7 1.0
OD1 A:ASP554 1.9 17.4 1.0
O A:HOH2112 2.0 16.3 1.0
O A:HOH2045 2.2 7.9 1.0
O A:HOH2036 2.3 27.6 1.0
CG A:ASP554 2.9 18.4 1.0
OD2 A:ASP554 3.3 17.0 1.0
ZN A:ZN1761 3.6 19.7 1.0
CD2 A:HIS553 4.1 19.1 1.0
O A:HIS553 4.1 19.9 1.0
NE2 A:HIS585 4.2 22.4 1.0
OE2 A:GLU582 4.2 27.9 1.0
O A:HOH2035 4.2 29.6 1.0
CD2 A:HIS515 4.3 19.3 1.0
CB A:ASP554 4.3 19.1 1.0
OG1 A:THR623 4.4 19.0 1.0
CD2 A:HIS585 4.4 22.7 1.0
OD2 A:ASP664 4.4 19.2 1.0
NE2 A:HIS553 4.4 19.0 1.0
NE2 A:HIS515 4.5 20.1 1.0
CD2 A:HIS557 4.5 22.0 1.0
O A:THR623 4.7 21.2 1.0
O A:HOH2048 4.7 27.4 1.0
CB A:THR623 4.7 20.1 1.0
CA A:ASP554 4.8 19.4 1.0
NE2 A:HIS557 4.9 22.4 1.0
CG A:GLU582 4.9 26.2 1.0
C A:HIS553 5.0 19.5 1.0

Magnesium binding site 2 out of 2 in 2y0j

Go back to Magnesium Binding Sites List in 2y0j
Magnesium binding site 2 out of 2 in the Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1762

b:7.1
occ:1.00
 O B:HOH2108 1.7 14.0 1.0
O B:HOH2046 2.0 11.7 1.0
OD1 B:ASP554 2.0 17.8 1.0
O B:HOH2027 2.2 15.5 1.0
O B:HOH2047 2.2 14.5 1.0
O B:HOH2060 2.3 11.9 1.0
CG B:ASP554 3.0 18.7 1.0
OD2 B:ASP554 3.2 18.8 1.0
ZN B:ZN1761 3.6 24.0 1.0
CD2 B:HIS515 4.1 21.4 1.0
CD2 B:HIS553 4.1 17.4 1.0
O B:HIS553 4.2 18.8 1.0
NE2 B:HIS585 4.2 21.7 1.0
NE2 B:HIS515 4.3 22.8 1.0
O B:HOH2081 4.3 34.4 1.0
CD2 B:HIS585 4.3 20.9 1.0
O B:HOH2037 4.4 22.1 1.0
CB B:ASP554 4.4 18.8 1.0
OE2 B:GLU582 4.4 22.0 1.0
CD2 B:HIS557 4.4 23.4 1.0
OG1 B:THR623 4.5 17.7 1.0
NE2 B:HIS553 4.5 16.9 1.0
OD2 B:ASP664 4.6 19.3 1.0
NE2 B:HIS557 4.7 23.6 1.0
O B:THR623 4.7 18.5 1.0
CA B:ASP554 4.8 19.0 1.0
CB B:THR623 4.8 18.7 1.0
CG B:GLU582 4.9 21.0 1.0

Reference:

J.Kehler, A.Ritzen, M.Langgard, S.L.Petersen, M.M.Farah, C.Bundgaard, C.T.Christoffersen, J.Nielsen, J.P.Kilburn. Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors. Bioorg.Med.Chem.Lett. V. 21 3738 2011.
ISSN: ISSN 0960-894X
PubMed: 21602043
DOI: 10.1016/J.BMCL.2011.04.067
Page generated: Wed Aug 14 07:22:12 2024

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