Magnesium in PDB 4ajf: Identification and Structural Characterization of PDE10 Fragment Inhibitors

All present enzymatic activity of Identification and Structural Characterization of PDE10 Fragment Inhibitors:
3.1.4.17; 3.1.4.35;

The structure of Identification and Structural Characterization of PDE10 Fragment Inhibitors, PDB code: 4ajf was solved by P.Johansson, J.S.Albert, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, S.Geschwindner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.25 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.371, 81.798, 156.596, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.8

The structure of Identification and Structural Characterization of PDE10 Fragment Inhibitors also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Identification and Structural Characterization of PDE10 Fragment Inhibitors (pdb code 4ajf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Identification and Structural Characterization of PDE10 Fragment Inhibitors, PDB code: 4ajf:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Identification and Structural Characterization of PDE10 Fragment Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Identification and Structural Characterization of PDE10 Fragment Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1776 b:22.7 occ:1.00 O A:HOH2078 2.0 24.4 1.0 O A:HOH2079 2.0 26.1 1.0 O A:HOH2080 2.1 26.8 1.0 O A:HOH2063 2.1 28.2 1.0 OD1 A:ASP564 2.1 24.6 1.0 O A:HOH2093 2.2 17.8 1.0 CG A:ASP564 3.2 22.3 1.0 OD2 A:ASP564 3.5 20.1 1.0 ZN A:ZN1775 3.7 29.3 1.0 OG1 A:THR633 4.0 24.3 1.0 OE2 A:GLU592 4.0 27.5 1.0 NE2 A:HIS595 4.0 28.1 1.0 O A:HIS563 4.1 24.9 1.0 O A:HOH2062 4.2 36.8 1.0 O A:HOH2120 4.2 35.9 1.0 O A:HOH2082 4.3 26.3 1.0 CD2 A:HIS595 4.3 28.5 1.0 CD2 A:HIS563 4.3 24.6 1.0 OD2 A:ASP674 4.5 40.2 1.0 CB A:ASP564 4.5 21.5 1.0 O A:THR633 4.6 25.3 1.0 CD2 A:HIS567 4.6 28.3 1.0 CD2 A:HIS525 4.6 28.2 1.0 CB A:THR633 4.7 23.0 1.0 NE2 A:HIS563 4.7 25.1 1.0 CG A:GLU592 4.7 31.4 1.0 NE2 A:HIS525 4.7 27.7 1.0 CA A:ASP564 4.8 21.2 1.0 CD A:GLU592 4.8 37.4 1.0 NE2 A:HIS567 4.9 27.5 1.0 C A:HIS563 4.9 25.9 1.0

Magnesium binding site 2 out of 2 in the Identification and Structural Characterization of PDE10 Fragment Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Identification and Structural Characterization of PDE10 Fragment Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1772 b:31.6 occ:1.00 O D:HOH2048 2.0 29.5 1.0 O D:HOH2074 2.1 26.6 1.0 O D:HOH2059 2.1 25.9 1.0 O D:HOH2058 2.1 29.9 1.0 OD1 D:ASP564 2.1 32.4 1.0 O D:HOH2060 2.4 31.0 1.0 CG D:ASP564 3.2 33.1 1.0 OD2 D:ASP564 3.6 28.1 1.0 ZN D:ZN1771 3.7 36.0 1.0 OE2 D:GLU592 3.9 39.2 1.0 OG1 D:THR633 4.0 35.0 1.0 NE2 D:HIS595 4.0 35.6 1.0 O D:HOH2049 4.1 28.5 1.0 CD2 D:HIS563 4.1 27.6 1.0 O D:HIS563 4.3 35.1 1.0 CD2 D:HIS595 4.3 36.0 1.0 O D:THR633 4.4 31.1 1.0 O D:HOH2062 4.4 48.8 1.0 OD2 D:ASP674 4.4 33.2 1.0 NE2 D:HIS563 4.5 27.0 1.0 CD2 D:HIS567 4.5 40.5 1.0 CB D:ASP564 4.5 29.9 1.0 NE2 D:HIS567 4.6 40.4 1.0 CB D:THR633 4.6 35.4 1.0 CD2 D:HIS525 4.8 42.9 1.0 CA D:ASP564 4.8 29.6 1.0 CD D:GLU592 4.8 55.7 1.0 O D:HOH2083 4.9 39.4 1.0 CG D:GLU592 4.9 43.7 1.0 C D:THR633 5.0 33.1 1.0

P.Johansson, J.S.Albert, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, S.Geschwindner. Identification and Structural Characterization of PDE10 Fragment Inhibitors To Be Published.