Magnesium in PDB 4ael: PDE10A in Complex with the Inhibitor AZ5

All present enzymatic activity of PDE10A in Complex with the Inhibitor AZ5:
3.1.4.17; 3.1.4.35;

The structure of PDE10A in Complex with the Inhibitor AZ5, PDB code: 4ael was solved by U.Bauer, F.Giordanetto, M.Bauer, G.Omahony, K.E.Johansson, W.Knecht, J.Hartleib-Geschwindner, E.Toppner Carlsson, C.Enroth, T.Sjogren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.966, 81.688, 160.469, 90.00, 90.00, 90.00
R / Rfree (%)	18.683 / 24.169

The structure of PDE10A in Complex with the Inhibitor AZ5 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the PDE10A in Complex with the Inhibitor AZ5 (pdb code 4ael). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the PDE10A in Complex with the Inhibitor AZ5, PDB code: 4ael:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the PDE10A in Complex with the Inhibitor AZ5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PDE10A in Complex with the Inhibitor AZ5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:29.5 occ:1.00 OD1 A:ASP564 2.0 27.3 1.0 O A:HOH2066 2.0 23.8 1.0 O A:HOH2067 2.1 24.2 1.0 O A:HOH2075 2.2 28.2 1.0 O A:HOH2065 2.2 29.5 1.0 O A:HOH2054 2.2 25.8 1.0 CG A:ASP564 3.0 31.9 1.0 OD2 A:ASP564 3.3 38.0 1.0 ZN A:ZN402 3.6 32.5 1.0 OE2 A:GLU592 4.0 38.8 1.0 O A:HOH2055 4.1 38.8 1.0 NE2 A:HIS595 4.1 35.6 1.0 OG1 A:THR633 4.2 30.9 1.0 CD2 A:HIS563 4.2 33.0 1.0 O A:HIS563 4.2 31.1 1.0 O A:HOH2069 4.3 28.4 1.0 OD2 A:ASP674 4.3 31.9 1.0 CB A:ASP564 4.3 30.9 1.0 CD2 A:HIS595 4.4 36.3 1.0 CD2 A:HIS525 4.4 32.4 1.0 NE2 A:HIS525 4.5 32.4 1.0 O A:HOH2110 4.5 37.2 1.0 CB A:THR633 4.6 34.9 1.0 NE2 A:HIS563 4.6 32.8 1.0 CD2 A:HIS567 4.6 36.2 1.0 O A:THR633 4.6 34.4 1.0 CA A:ASP564 4.8 30.9 1.0 NE2 A:HIS567 4.8 35.8 1.0 CD A:GLU592 4.8 47.7 1.0 CG A:GLU592 4.8 38.0 1.0 OD1 A:ASP674 4.8 22.9 1.0 O A:HOH2094 4.9 37.0 1.0 C A:HIS563 5.0 32.9 1.0 CG A:ASP674 5.0 27.1 1.0

Magnesium binding site 2 out of 2 in the PDE10A in Complex with the Inhibitor AZ5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of PDE10A in Complex with the Inhibitor AZ5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:39.4 occ:1.00 O B:HOH2047 1.9 23.8 1.0 O B:HOH2068 2.0 23.5 1.0 O B:HOH2039 2.1 21.6 1.0 O B:HOH2048 2.1 22.5 1.0 O B:HOH2049 2.2 30.3 1.0 OD1 B:ASP564 2.3 26.5 1.0 CG B:ASP564 3.2 29.1 1.0 OD2 B:ASP564 3.5 32.2 1.0 ZN B:ZN402 3.7 30.4 1.0 OE2 B:GLU592 4.0 25.6 1.0 OG1 B:THR633 4.1 24.9 1.0 NE2 B:HIS595 4.1 30.7 1.0 CD2 B:HIS563 4.1 26.8 1.0 O B:HOH2040 4.2 46.6 1.0 O B:HOH2051 4.2 31.2 1.0 CD2 B:HIS595 4.3 31.0 1.0 O B:THR633 4.3 30.4 1.0 NE2 B:HIS563 4.3 26.2 1.0 OD2 B:ASP674 4.4 28.4 1.0 O B:HIS563 4.4 26.9 1.0 CB B:ASP564 4.6 26.7 1.0 CB B:THR633 4.6 31.2 1.0 CD2 B:HIS567 4.7 30.8 1.0 CD2 B:HIS525 4.7 32.4 1.0 NE2 B:HIS525 4.7 32.5 1.0 O B:HOH2115 4.8 57.1 1.0 CG B:GLU592 4.8 38.5 1.0 CD B:GLU592 4.8 40.4 1.0 O B:HOH2085 4.8 34.8 1.0 NE2 B:HIS567 4.9 30.6 1.0 C B:THR633 5.0 30.2 1.0 CA B:ASP564 5.0 25.4 1.0

U.Bauer, F.Giordanetto, M.Bauer, G.O'mahony, K.E.Johansson, W.Knecht, J.Hartleib-Geschwindner, E.T.Carlsson, C.Enroth. Discovery of 4-Hydroxy-1,6-Naphthyridine-3-Carbonitrile Derivatives As Novel PDE10A Inhibitors. Bioorg.Med.Chem.Lett. V. 22 1944 2012.
ISSN: ISSN 0960-894X
PubMed: 22321214
DOI: 10.1016/J.BMCL.2012.01.046