Zinc in PDB 4yqh: 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A

All present enzymatic activity of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A:
3.1.4.17; 3.1.4.35;

The structure of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A, PDB code: 4yqh was solved by D.Burdi, L.Herman, T.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.150, 81.495, 159.677, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 30.1

The structure of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc atom in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A (pdb code 4yqh). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A, PDB code: 4yqh:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn801 b:37.9 occ:1.00 NE2 A:HIS563 2.1 41.9 1.0 NE2 A:HIS529 2.2 32.7 1.0 OD2 A:ASP564 2.2 30.5 1.0 OD1 A:ASP674 2.2 26.7 1.0 O A:HOH902 2.4 17.9 1.0 CD2 A:HIS563 3.0 41.4 1.0 CG A:ASP674 3.0 31.2 1.0 OD2 A:ASP674 3.0 27.5 1.0 CG A:ASP564 3.1 35.9 1.0 CE1 A:HIS563 3.1 41.7 1.0 CE1 A:HIS529 3.2 33.2 1.0 CD2 A:HIS529 3.2 34.0 1.0 OD1 A:ASP564 3.4 30.8 1.0 CD2 A:HIS525 3.9 43.9 1.0 O A:HOH914 4.0 38.7 1.0 O A:HOH912 4.0 38.5 1.0 CG A:HIS563 4.1 41.6 1.0 ND1 A:HIS563 4.1 41.5 1.0 NE2 A:HIS525 4.2 42.1 1.0 ND1 A:HIS529 4.3 32.6 1.0 MG A:MG802 4.3 29.0 1.0 CG A:HIS529 4.3 35.0 1.0 CB A:ASP564 4.4 39.1 1.0 CB A:ASP674 4.4 33.8 1.0 O A:HOH915 4.7 32.0 1.0 CG2 A:VAL533 4.7 30.3 1.0 O A:HOH910 4.9 40.6 1.0 CA A:ASP674 4.9 34.1 1.0 O A:HOH905 4.9 32.8 1.0 O A:ASP674 5.0 35.3 1.0

Zinc binding site 2 out of 2 in the 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of 2-[2-(4-Phenyl-1H-Imidazol-2-Yl)Ethyl]Quinoxaline (Sunovion Compound 14) Co-Crystallized with PDE10A within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:46.4 occ:1.00 O B:HOH910 2.0 45.0 1.0 NE2 B:HIS563 2.1 43.4 1.0 OD2 B:ASP564 2.1 43.0 1.0 NE2 B:HIS529 2.1 38.3 1.0 OD1 B:ASP674 2.3 45.3 1.0 CD2 B:HIS563 3.0 41.5 1.0 CE1 B:HIS529 3.0 40.9 1.0 CE1 B:HIS563 3.1 41.5 1.0 CG B:ASP564 3.1 44.4 1.0 CD2 B:HIS529 3.2 40.2 1.0 CG B:ASP674 3.3 46.0 1.0 OD2 B:ASP674 3.6 46.8 1.0 OD1 B:ASP564 3.6 44.4 1.0 CD2 B:HIS525 3.9 45.5 1.0 O B:HOH917 3.9 48.1 1.0 NE2 B:HIS525 4.0 46.4 1.0 O B:HOH905 4.1 33.2 1.0 MG B:MG802 4.1 37.5 1.0 ND1 B:HIS563 4.2 41.8 1.0 CG B:HIS563 4.2 43.6 1.0 ND1 B:HIS529 4.2 41.2 1.0 CG B:HIS529 4.3 39.8 1.0 CB B:ASP564 4.3 44.6 1.0 CB B:ASP674 4.6 44.2 1.0 CG2 B:VAL533 4.7 40.6 1.0 CA B:ASP674 4.9 44.2 1.0 O B:ASP674 4.9 44.4 1.0

D.F.Burdi, J.E.Campbell, J.Wang, S.Zhao, H.Zhong, J.Wei, U.Campbell, L.Shao, L.Herman, P.Koch, P.G.Jones, M.C.Hewitt. Evolution and Synthesis of Novel Orally Bioavailable Inhibitors of PDE10A. Bioorg.Med.Chem.Lett. V. 25 1864 2015.
ISSN: ESSN 1464-3405
PubMed: 25863433
DOI: 10.1016/J.BMCL.2015.03.050