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Zinc 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:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Triazoloquinazolines As A Novel Class of Phosphodiesterase 10A (PDE10A) Inhibitors, Part 2, Lead-Optimisation., PDB code: 2y0j:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 2y0j

Go back to Zinc Binding Sites List in 2y0j
Zinc 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 Zinc with other atoms in the Zn 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:Zn1761

b:19.7
occ:1.00
 NE2 A:HIS553 2.0 19.0 1.0
O A:HOH2112 2.0 16.3 1.0
OD1 A:ASP664 2.1 14.3 1.0
OD2 A:ASP554 2.1 17.0 1.0
NE2 A:HIS519 2.2 14.1 1.0
CD2 A:HIS553 2.9 19.1 1.0
CG A:ASP664 3.0 17.1 1.0
CE1 A:HIS553 3.0 18.9 1.0
CD2 A:HIS519 3.1 14.0 1.0
CG A:ASP554 3.2 18.4 1.0
OD2 A:ASP664 3.2 19.2 1.0
CE1 A:HIS519 3.3 13.8 1.0
O A:HOH2035 3.6 29.6 1.0
OD1 A:ASP554 3.6 17.4 1.0
MG A:MG1762 3.6 4.9 1.0
CD2 A:HIS515 4.1 19.3 1.0
CG A:HIS553 4.1 19.2 1.0
ND1 A:HIS553 4.1 18.7 1.0
O A:HOH2036 4.2 27.6 1.0
CG A:HIS519 4.3 13.7 1.0
ND1 A:HIS519 4.3 13.0 1.0
CB A:ASP664 4.4 17.9 1.0
CB A:ASP554 4.4 19.1 1.0
O A:HOH2033 4.6 22.2 1.0
CG2 A:VAL523 4.6 14.0 1.0
NE2 A:HIS515 4.6 20.1 1.0
O A:HOH2045 4.8 7.9 1.0
O A:HOH2059 4.8 9.7 1.0
CA A:ASP664 4.8 17.6 1.0

Zinc binding site 2 out of 2 in 2y0j

Go back to Zinc Binding Sites List in 2y0j
Zinc 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 Zinc with other atoms in the Zn 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:Zn1761

b:24.0
occ:1.00
 OD2 B:ASP554 2.0 18.8 1.0
NE2 B:HIS553 2.1 16.9 1.0
OD1 B:ASP664 2.2 18.0 1.0
NE2 B:HIS519 2.2 15.6 1.0
O B:HOH2108 2.3 14.0 1.0
CD2 B:HIS553 3.0 17.4 1.0
CE1 B:HIS519 3.1 16.9 1.0
CG B:ASP664 3.1 18.5 1.0
CE1 B:HIS553 3.2 16.2 1.0
CG B:ASP554 3.2 18.7 1.0
CD2 B:HIS519 3.2 15.5 1.0
OD2 B:ASP664 3.3 19.3 1.0
MG B:MG1762 3.6 7.1 1.0
OD1 B:ASP554 3.7 17.8 1.0
CD2 B:HIS515 4.0 21.4 1.0
CG B:HIS553 4.1 17.4 1.0
ND1 B:HIS553 4.2 16.7 1.0
ND1 B:HIS519 4.2 17.2 1.0
O B:HOH2026 4.3 18.2 1.0
O B:HOH2081 4.3 34.4 1.0
CG B:HIS519 4.3 16.6 1.0
CB B:ASP554 4.4 18.8 1.0
CB B:ASP664 4.4 17.8 1.0
O B:HOH2027 4.4 15.5 1.0
NE2 B:HIS515 4.5 22.8 1.0
O B:HOH2060 4.5 11.9 1.0
CG2 B:VAL523 4.8 12.4 1.0
CA B:ASP664 4.9 17.8 1.0
O B:ASP664 4.9 18.1 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: Thu Oct 17 05:37:54 2024

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