Zinc in PDB 6ke0: Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor

All present enzymatic activity of Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor:
3.1.4.17; 3.1.4.35;

The structure of Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor, PDB code: 6ke0 was solved by Y.Amano, K.Honbou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.91 / 2.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.398, 81.553, 160.763, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 30.2

The structure of Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor (pdb code 6ke0). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor, PDB code: 6ke0:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn801 b:44.9 occ:1.00 OD2 A:ASP564 2.0 45.8 1.0 NE2 A:HIS563 2.1 47.3 1.0 OD1 A:ASP674 2.2 35.4 1.0 NE2 A:HIS529 2.4 32.0 1.0 CD2 A:HIS563 2.8 48.2 1.0 CG A:ASP564 2.9 44.5 1.0 CG A:ASP674 2.9 35.0 1.0 OD2 A:ASP674 2.9 38.1 1.0 CE1 A:HIS563 3.2 45.2 1.0 CD2 A:HIS529 3.3 32.4 1.0 OD1 A:ASP564 3.3 41.5 1.0 CE1 A:HIS529 3.4 31.4 1.0 MG A:MG802 3.7 39.9 1.0 CD2 A:HIS525 4.1 45.1 1.0 CG A:HIS563 4.1 43.7 1.0 CB A:ASP564 4.2 43.6 1.0 ND1 A:HIS563 4.2 41.4 1.0 CB A:ASP674 4.4 34.4 1.0 NE2 A:HIS525 4.4 45.3 1.0 CG A:HIS529 4.5 30.6 1.0 ND1 A:HIS529 4.6 29.0 1.0 CA A:ASP674 5.0 34.6 1.0 CB A:THR633 5.0 37.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of PDE10A in Complex with A Triazolopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:38.7 occ:1.00 OD2 B:ASP564 1.9 31.9 1.0 NE2 B:HIS563 2.1 29.6 1.0 NE2 B:HIS529 2.2 29.9 1.0 OD1 B:ASP674 2.2 33.5 1.0 CD2 B:HIS563 2.9 30.5 1.0 CG B:ASP564 2.9 32.6 1.0 CG B:ASP674 2.9 34.9 1.0 OD2 B:ASP674 3.0 36.8 1.0 CD2 B:HIS529 3.1 30.2 1.0 CE1 B:HIS563 3.2 28.6 1.0 CE1 B:HIS529 3.2 31.9 1.0 OD1 B:ASP564 3.3 37.2 1.0 MG B:MG802 3.6 34.3 1.0 CD2 B:HIS525 3.9 47.9 1.0 CG B:HIS563 4.1 28.8 1.0 CB B:ASP564 4.1 29.9 1.0 ND1 B:HIS563 4.2 27.6 1.0 NE2 B:HIS525 4.3 45.4 1.0 CG B:HIS529 4.3 31.6 1.0 ND1 B:HIS529 4.3 31.3 1.0 CB B:ASP674 4.4 34.1 1.0 CA B:ASP674 4.9 33.9 1.0

A.Chino, S.Honda, M.Morita, K.Yonezawa, W.Hamaguchi, Y.Amano, H.Moriguchi, M.Yamazaki, M.Aota, M.Tomishima, N.Masuda. Synthesis, Sar Study, and Biological Evaluation of Novel 2,3-Dihydro-1H-Imidazo[1,2-A]Benzimidazole Derivatives As Phosphodiesterase 10A Inhibitors. Bioorg.Med.Chem. V. 27 3692 2019.
ISSN: ESSN 1464-3391
PubMed: 31301949
DOI: 10.1016/J.BMC.2019.07.010