Magnesium in PDB 6ko1: The Crystal Structue of PDE10A Complexed with 2D

All present enzymatic activity of The Crystal Structue of PDE10A Complexed with 2D:
3.1.4.17; 3.1.4.35;

The structure of The Crystal Structue of PDE10A Complexed with 2D, PDB code: 6ko1 was solved by Y.-Y.Huang, Y.F.Yu, C.Zhang, L.Guo, D.Wu, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.82 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.763, 81.401, 161.233, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 34

The structure of The Crystal Structue of PDE10A Complexed with 2D also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Magnesium atom in the The Crystal Structue of PDE10A Complexed with 2D (pdb code 6ko1). 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 2D, PDB code: 6ko1:
Jump to Magnesium binding site number: 1; 2;

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


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 2D within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:17.1 occ:1.00 O A:HOH935 1.9 16.8 1.0 OD1 A:ASP564 2.3 17.8 1.0 O A:HOH903 2.8 14.7 1.0 OE2 A:GLU592 3.0 15.2 1.0 CG A:ASP564 3.3 16.3 1.0 OD2 A:ASP564 3.6 16.5 1.0 O A:HOH929 3.7 7.9 1.0 NE2 A:HIS595 3.7 19.1 1.0 CD2 A:HIS595 4.0 19.4 1.0 CE1 A:HIS525 4.0 22.7 1.0 CD2 A:HIS567 4.0 21.6 1.0 CD A:GLU592 4.2 18.2 1.0 ND1 A:HIS525 4.2 23.2 1.0 O A:HIS563 4.3 21.0 1.0 ZN A:ZN801 4.4 33.1 1.0 NE2 A:HIS567 4.4 21.6 1.0 CB A:ASP564 4.7 15.2 1.0 OG1 A:THR633 4.8 21.0 1.0 CE1 A:HIS595 4.8 22.7 1.0 O A:HOH910 4.9 20.4 1.0 CG A:GLU592 5.0 19.6 1.0

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


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 2D within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:26.6 occ:1.00 O B:HOH929 1.9 27.2 1.0 OD1 B:ASP564 2.1 22.3 1.0 CG B:ASP564 3.0 23.6 1.0 OD2 B:ASP564 3.3 25.3 1.0 OE2 B:GLU592 3.3 25.1 1.0 ZN B:ZN801 3.8 42.0 1.0 O B:THR633 3.8 24.9 1.0 CD2 B:HIS525 4.0 27.1 1.0 NE2 B:HIS525 4.1 24.1 1.0 NE2 B:HIS567 4.2 24.8 1.0 CD2 B:HIS567 4.2 26.1 1.0 NE2 B:HIS595 4.3 22.6 1.0 CD B:GLU592 4.3 24.9 1.0 CB B:ASP564 4.4 22.5 1.0 CD2 B:HIS595 4.4 24.2 1.0 OG1 B:THR633 4.5 32.1 1.0 CB B:THR633 4.7 23.3 1.0 CG B:GLU592 4.7 19.8 1.0 C B:THR633 4.8 24.3 1.0 O B:HOH926 4.8 23.2 1.0 OD2 B:ASP674 4.8 26.7 1.0 CD2 B:HIS563 4.8 25.7 1.0 O B:HIS563 4.9 27.9 1.0 CA B:ASP564 5.0 23.8 1.0

Y.F.Yu, C.Zhang, Y.Y.Huang, S.Zhang, Q.Zhou, X.Li, Z.Lai, Z.Li, Y.Gao, Y.Wu, L.Guo, D.Wu, H.B.Luo. Discovery and Optimization of Chromone Derivatives As Novel Selective Phosphodiesterase 10 Inhibitors. Acs Chem Neurosci 2020.
ISSN: ESSN 1948-7193
PubMed: 32105440
DOI: 10.1021/ACSCHEMNEURO.0C00024