Magnesium in PDB 7qq4: Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate

All present enzymatic activity of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate:
3.1.4.17;

The structure of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate, PDB code: 7qq4 was solved by P.M.Leonard, M.Langgard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.74 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.357, 81.078, 159.482, 90, 90, 90
R / Rfree (%)	23 / 27.9

The structure of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate (pdb code 7qq4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate, PDB code: 7qq4:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:26.5 occ:1.00 O A:HOH914 1.9 8.1 1.0 OD1 A:ASP554 2.0 32.4 1.0 O A:HOH904 2.0 23.6 1.0 O A:HOH918 2.0 24.4 1.0 O A:HOH916 2.1 15.9 1.0 O A:HOH925 2.1 36.3 1.0 CG A:ASP554 3.0 33.0 1.0 OD2 A:ASP554 3.3 32.6 1.0 OE1 A:GLU582 3.7 44.8 1.0 ZN A:ZN802 3.8 30.8 1.0 NE2 A:HIS585 4.0 45.3 1.0 O A:HIS553 4.2 32.6 1.0 CD2 A:HIS515 4.3 32.0 1.0 CD2 A:HIS553 4.3 31.8 1.0 NE2 A:HIS515 4.4 32.1 1.0 CB A:ASP554 4.4 33.5 1.0 CD2 A:HIS557 4.4 40.9 1.0 OD2 A:ASP664 4.4 27.1 1.0 CD2 A:HIS585 4.5 45.8 1.0 OG1 A:THR623 4.6 37.4 1.0 NE2 A:HIS557 4.6 40.7 1.0 NE2 A:HIS553 4.7 32.0 1.0 O A:THR623 4.7 37.9 1.0 CD A:GLU582 4.8 45.4 1.0 CA A:ASP554 4.8 33.7 1.0 CG A:GLU582 4.9 46.1 1.0

Magnesium binding site 2 out of 2 in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:19.1 occ:1.00 O B:HOH925 1.9 22.5 1.0 O B:HOH918 1.9 19.1 1.0 OD1 B:ASP554 2.0 27.1 1.0 O B:HOH927 2.0 21.8 1.0 O B:HOH926 2.1 18.6 1.0 O B:HOH908 2.3 10.2 1.0 CG B:ASP554 3.0 27.8 1.0 OD2 B:ASP554 3.4 27.8 1.0 ZN B:ZN802 3.7 34.6 1.0 OE1 B:GLU582 3.9 44.3 1.0 NE2 B:HIS585 4.0 37.8 1.0 CD2 B:HIS515 4.2 28.9 1.0 CD2 B:HIS553 4.2 26.5 1.0 NE2 B:HIS515 4.3 29.1 1.0 CB B:ASP554 4.3 28.5 1.0 O B:HIS553 4.3 28.4 1.0 CD2 B:HIS585 4.4 38.6 1.0 CD2 B:HIS557 4.4 33.3 1.0 NE2 B:HIS557 4.5 33.2 1.0 NE2 B:HIS553 4.5 26.4 1.0 OD2 B:ASP664 4.6 28.1 1.0 OG1 B:THR623 4.6 30.4 1.0 CA B:ASP554 4.7 28.6 1.0 O B:THR623 4.7 30.8 1.0 CD B:GLU582 4.8 44.5 1.0 CG B:GLU582 4.9 44.6 1.0

J.Kehler, J.P.Kilburn, M.Langgard, C.T.Christoffersen, A.Ritzen, M.Marigo, M.Jessing, C.Bundgaard, A.Puschl, K.Feigin, J.Nielsen. Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate To Be Published.