Magnesium in PDB 7vtw: Crystal Structure of PDE8A Catalytic Domain in Complex with 17

All present enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with 17:
3.1.4.53;

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 17, PDB code: 7vtw was solved by X.-N.Wu, Q.Zhou, Y.-D.Huang, Z.Li, Y.Wu, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.17 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.851, 131.75, 101.358, 90, 90, 90
R / Rfree (%)	27 / 30.7

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 17 also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Chlorine	(Cl)	1 atom
Fluorine	(F)	2 atoms

The binding sites of Magnesium atom in the Crystal Structure of PDE8A Catalytic Domain in Complex with 17 (pdb code 7vtw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of PDE8A Catalytic Domain in Complex with 17, PDB code: 7vtw:

Magnesium binding site 1 out of 1 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 17


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of PDE8A Catalytic Domain in Complex with 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg902 b:36.5 occ:1.00 O A:HOH1016 2.2 32.6 1.0 O A:HOH1006 2.2 44.1 1.0 OD1 A:ASP597 2.3 33.2 1.0 O A:HOH1032 2.9 29.8 1.0 O A:HOH1010 3.2 14.6 1.0 CG A:ASP597 3.4 33.9 1.0 ZN A:ZN901 3.6 42.4 1.0 OD2 A:ASP597 3.7 34.2 1.0 OE2 A:GLU626 3.8 41.0 1.0 O A:HOH1002 3.9 38.4 1.0 OG1 A:THR668 4.3 43.9 1.0 NE2 A:HIS600 4.3 35.7 1.0 O A:HIS596 4.4 35.0 1.0 NE2 A:HIS556 4.4 39.8 1.0 CD2 A:HIS600 4.4 36.0 1.0 O A:HOH1035 4.5 17.5 1.0 NE2 A:HIS629 4.6 39.3 1.0 OD2 A:ASP726 4.7 35.5 1.0 CB A:ASP597 4.7 34.3 1.0 CB A:THR668 4.7 43.7 1.0 CD2 A:HIS629 4.7 39.2 1.0 CD2 A:HIS556 4.8 39.5 1.0 CD A:GLU626 4.8 40.7 1.0 O A:THR668 5.0 44.6 1.0

X.-N.Wu, Q.Zhou, Y.-D.Huang, Z.Li, Y.Wu, H.-B.Luo. Structure-Based Discovery of Orally Efficient PDE8 Inhibitors For the Treatment of Vascular Dementia To Be Published.