Magnesium in PDB 4ajm: Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors

All present enzymatic activity of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors:
3.1.4.17; 3.1.4.35;

The structure of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors, PDB code: 4ajm was solved by S.Geschwindner, P.Johansson, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, J.S.Albert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.63 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.986, 81.694, 164.764, 90.00, 90.00, 90.00
R / Rfree (%)	21.03 / 24.51

The structure of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors also contains other interesting chemical elements:

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

The binding sites of Magnesium atom in the Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors (pdb code 4ajm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors, PDB code: 4ajm:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Development of A Plate-Based Optical Biosensor Methodology to Identify 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 Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1403 b:48.8 occ:1.00 O A:HOH2029 1.9 56.0 1.0 O A:HOH2030 1.9 51.7 1.0 O A:HOH2034 2.1 47.3 1.0 O A:HOH2024 2.1 52.5 1.0 OD1 A:ASP564 2.1 56.4 1.0 O A:HOH2028 2.3 37.4 1.0 CG A:ASP564 3.1 55.6 1.0 OD2 A:ASP564 3.5 58.6 1.0 ZN A:ZN1402 3.8 51.5 1.0 OE2 A:GLU592 3.8 79.1 1.0 NE2 A:HIS595 4.0 61.1 1.0 OG1 A:THR633 4.3 48.5 1.0 CD2 A:HIS595 4.4 61.2 1.0 CD2 A:HIS563 4.4 50.7 1.0 CD2 A:HIS525 4.4 59.3 1.0 CD2 A:HIS567 4.4 63.2 1.0 O A:HIS563 4.5 51.2 1.0 NE2 A:HIS525 4.5 58.5 1.0 CB A:ASP564 4.5 46.8 1.0 O A:THR633 4.5 50.7 1.0 OD2 A:ASP674 4.5 43.4 1.0 NE2 A:HIS563 4.7 50.5 1.0 NE2 A:HIS567 4.7 62.6 1.0 CD A:GLU592 4.7 87.8 1.0 CB A:THR633 4.8 50.8 1.0 CG A:GLU592 4.8 73.6 1.0 CA A:ASP564 4.9 45.8 1.0

Magnesium binding site 2 out of 2 in the Development of A Plate-Based Optical Biosensor Methodology to Identify 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 Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1403 b:42.5 occ:1.00 O D:HOH2026 1.9 38.0 1.0 O D:HOH2025 1.9 53.8 1.0 O D:HOH2033 2.0 39.6 1.0 OD1 D:ASP564 2.1 50.0 1.0 O D:HOH2027 2.3 50.3 1.0 O D:HOH2022 2.5 44.4 1.0 CG D:ASP564 3.2 50.3 1.0 OD2 D:ASP564 3.6 62.3 1.0 OG1 D:THR633 3.7 46.0 1.0 OE2 D:GLU592 3.8 53.5 1.0 ZN D:ZN1402 3.8 47.2 1.0 NE2 D:HIS595 3.9 49.2 1.0 O D:HIS563 3.9 42.9 1.0 CD2 D:HIS563 3.9 38.4 1.0 CD2 D:HIS595 4.0 48.9 1.0 CB D:THR633 4.3 42.4 1.0 O D:THR633 4.3 39.9 1.0 NE2 D:HIS563 4.4 37.7 1.0 CB D:ASP564 4.4 39.7 1.0 OD2 D:ASP674 4.4 61.1 1.0 CG D:GLU592 4.5 54.6 1.0 CA D:ASP564 4.6 39.1 1.0 CD D:GLU592 4.6 68.2 1.0 C D:HIS563 4.7 43.5 1.0 CD2 D:HIS567 4.8 61.4 1.0 C D:THR633 4.8 43.0 1.0 CD2 D:HIS525 5.0 53.2 1.0

S.Geschwindner, P.Johansson, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, J.S.Albert. Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors To Be Published.