Magnesium in PDB 7bpi: The Crystal Structue of PDE10A Complexed with 14

All present enzymatic activity of The Crystal Structue of PDE10A Complexed with 14:
3.1.4.17; 3.1.4.35;

The structure of The Crystal Structue of PDE10A Complexed with 14, PDB code: 7bpi 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)	19.26 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.941, 81.683, 162.493, 90, 90, 90
R / Rfree (%)	25.2 / 32.6

The structure of The Crystal Structue of PDE10A Complexed with 14 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 14 (pdb code 7bpi). 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 14, PDB code: 7bpi:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Crystal Structue of PDE10A Complexed with 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:17.2 occ:1.00 O A:HOH918 1.9 15.1 1.0 OD1 A:ASP564 2.3 19.5 1.0 O A:HOH926 2.3 23.9 1.0 CG A:ASP564 3.5 16.7 1.0 NE2 A:HIS595 3.8 21.2 1.0 CD2 A:HIS595 4.0 17.1 1.0 OE1 A:GLU592 4.1 19.0 1.0 OD2 A:ASP564 4.1 18.3 1.0 OG1 A:THR633 4.2 18.1 1.0 ZN A:ZN801 4.2 32.5 1.0 CD2 A:HIS567 4.4 18.9 1.0 O A:THR633 4.5 13.7 1.0 O A:HIS563 4.5 13.9 1.0 NE2 A:HIS567 4.5 17.9 1.0 CB A:ASP564 4.6 22.6 1.0 CG A:GLU592 4.8 19.3 1.0 CB A:THR633 4.8 12.5 1.0 OD2 A:ASP674 4.8 12.7 1.0 CD2 A:HIS525 4.8 20.4 1.0 CD2 A:HIS563 4.9 16.6 1.0 CD A:GLU592 4.9 22.5 1.0 CA A:ASP564 4.9 18.2 1.0 NE2 A:HIS525 4.9 16.6 1.0 CE1 A:HIS595 5.0 17.2 1.0

Magnesium binding site 2 out of 2 in the The Crystal Structue of PDE10A Complexed with 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:29.0 occ:1.00 OD1 B:ASP564 2.2 15.1 1.0 O B:HOH916 2.5 20.1 1.0 OE2 B:GLU592 2.8 31.7 1.0 CG B:ASP564 3.1 25.0 1.0 OD2 B:ASP564 3.3 27.2 1.0 OG1 B:THR633 3.3 16.0 1.0 CD B:GLU592 3.9 30.2 1.0 O B:THR633 3.9 28.9 1.0 CB B:THR633 3.9 21.6 1.0 ZN B:ZN801 3.9 37.6 1.0 NE2 B:HIS595 4.1 21.4 1.0 O B:HIS563 4.1 25.3 1.0 CD2 B:HIS563 4.2 23.0 1.0 CG B:GLU592 4.2 28.5 1.0 CD2 B:HIS595 4.2 22.9 1.0 C B:THR633 4.4 20.9 1.0 CB B:ASP564 4.5 27.0 1.0 NE2 B:HIS525 4.6 29.4 1.0 CD2 B:HIS525 4.7 25.0 1.0 OD1 B:ASP674 4.7 16.2 1.0 NE2 B:HIS563 4.8 26.1 1.0 CA B:THR633 4.9 23.3 1.0 CA B:ASP564 5.0 25.1 1.0 C B:HIS563 5.0 22.9 1.0 OE1 B:GLU592 5.0 30.0 1.0

Y.Yang, S.Zhang, Q.Zhou, C.Zhang, Y.Gao, H.Wang, Z.Li, D.Wu, Y.Wu, Y.Y.Huang, L.Guo, H.B.Luo. Discovery of Highly Selective and Orally Available Benzimidazole-Based Phosphodiesterase 10 Inhibitors with Improved Solubility and Pharmacokinetic Properties For Treatment of Pulmonary Arterial Hypertension. Acta Pharm Sin B V. 10 2339 2020.
ISSN: ISSN 2211-3835
PubMed: 33354505
DOI: 10.1016/J.APSB.2020.04.003