Magnesium in PDB 6kze: The Crystal Structue of PDE10A Complexed with 4D

All present enzymatic activity of The Crystal Structue of PDE10A Complexed with 4D:
3.1.4.17; 3.1.4.35;

The structure of The Crystal Structue of PDE10A Complexed with 4D, PDB code: 6kze was solved by Y.Yang, S.Zhang, Q.Zhou, Y.-Y.Huang, L.Guo, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.27 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.495, 81.147, 162.132, 90.00, 90.00, 90.00
R / Rfree (%)	24.2 / 32.8

The structure of The Crystal Structue of PDE10A Complexed with 4D also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the The Crystal Structue of PDE10A Complexed with 4D (pdb code 6kze). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Crystal Structue of PDE10A Complexed with 4D, PDB code: 6kze:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Crystal Structue of PDE10A Complexed with 4D


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structue of PDE10A Complexed with 4D within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:27.5 occ:1.00 OD1 A:ASP564 2.0 32.3 1.0 O A:HOH909 2.0 34.4 1.0 O A:HOH933 2.1 31.6 1.0 O A:HOH918 2.2 29.2 1.0 O A:HOH941 2.2 28.7 1.0 CG A:ASP564 2.8 34.7 1.0 OD2 A:ASP564 2.9 30.5 1.0 ZN A:ZN802 3.4 56.0 1.0 CD2 A:HIS563 3.9 34.6 1.0 OG1 A:THR633 4.1 33.8 1.0 CB A:ASP564 4.2 37.2 1.0 OD2 A:ASP674 4.3 28.5 1.0 NE2 A:HIS595 4.3 35.8 1.0 O A:HIS563 4.3 34.3 1.0 CD2 A:HIS595 4.3 30.7 1.0 NE2 A:HIS563 4.4 34.2 1.0 CB A:THR633 4.6 31.0 1.0 CA A:ASP564 4.6 39.0 1.0 OE2 A:GLU592 4.6 28.5 1.0 CD2 A:HIS567 4.8 45.8 1.0 NE2 A:HIS525 4.8 42.4 1.0 CD2 A:HIS525 4.8 36.2 1.0 O A:THR633 4.8 34.7 1.0 C A:HIS563 4.9 37.2 1.0 NE2 A:HIS567 5.0 36.7 1.0

Magnesium binding site 2 out of 2 in the The Crystal Structue of PDE10A Complexed with 4D


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structue of PDE10A Complexed with 4D within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:34.3 occ:1.00 OD1 B:ASP564 1.9 40.5 1.0 O B:HOH917 2.0 22.9 1.0 O B:HOH901 2.1 47.0 1.0 O B:HOH909 2.2 29.8 1.0 O B:HOH932 2.3 34.5 1.0 CG B:ASP564 2.9 41.9 1.0 OD2 B:ASP564 3.2 34.1 1.0 ZN B:ZN802 3.7 51.7 1.0 CD2 B:HIS525 3.9 40.7 1.0 OD2 B:ASP674 4.0 29.5 1.0 NE2 B:HIS595 4.0 41.3 1.0 NE2 B:HIS525 4.0 39.8 1.0 CD2 B:HIS567 4.2 46.3 1.0 CB B:ASP564 4.3 37.6 1.0 CD2 B:HIS563 4.3 33.3 1.0 NE2 B:HIS567 4.3 46.5 1.0 CD2 B:HIS595 4.4 38.5 1.0 OG1 B:THR633 4.4 30.1 1.0 O B:THR633 4.4 28.2 1.0 O B:HIS563 4.5 34.1 1.0 OE2 B:GLU592 4.7 44.0 1.0 CA B:ASP564 4.7 37.5 1.0 CB B:THR633 4.8 24.8 1.0 NE2 B:HIS563 4.9 32.4 1.0 CG B:ASP674 4.9 28.3 1.0

Y.Yang, S.Zhang, Q.Zhou, Y.-Y.Huang, J.Huang, Z.Li, Y.Gao, Y.Wu, D.Wu, H.-B.Luo, L.Guo. Novel Potent and Highly Selective Benzoimidazole-Based Phosphodiesterase 10 Inhibitors with Improved Solubility and Pharmacokinetic Properties For the Treatment of Pulmonary Arterial Hypertension To Be Published.