Magnesium in PDB 7qpq: 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: 7qpq 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)	30.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.36, 81.62, 159.77, 90, 90, 90
R / Rfree (%)	18.4 / 24.3

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 7qpq). 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: 7qpq:
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:Mg802 b:28.5 occ:1.00 O A:HOH947 1.9 38.2 1.0 O A:HOH977 2.1 37.8 1.0 O A:HOH955 2.1 34.6 1.0 O A:HOH1040 2.2 46.7 1.0 OD1 A:ASP554 2.2 40.0 1.0 O A:HOH915 2.2 35.7 1.0 CG A:ASP554 3.2 42.2 1.0 OD2 A:ASP554 3.6 38.2 1.0 ZN A:ZN801 3.7 45.4 1.0 OE1 A:GLU582 4.1 48.5 1.0 O A:HOH1071 4.2 60.6 1.0 OG1 A:THR623 4.2 41.9 1.0 CD2 A:HIS553 4.2 41.0 1.0 O A:HOH934 4.2 44.4 1.0 CE1 A:HIS585 4.2 42.1 1.0 OD2 A:ASP664 4.3 42.0 1.0 CD2 A:HIS515 4.3 42.5 1.0 NE2 A:HIS515 4.4 41.8 1.0 O A:THR623 4.4 43.1 1.0 O A:HOH986 4.5 59.7 1.0 O A:HIS553 4.6 42.2 1.0 CB A:ASP554 4.6 42.7 1.0 NE2 A:HIS553 4.6 41.5 1.0 ND1 A:HIS585 4.6 44.0 1.0 CB A:THR623 4.6 42.2 1.0 CD2 A:HIS557 4.7 48.5 1.0 O A:HOH1035 4.8 58.6 1.0 CG A:GLU582 4.9 46.6 1.0 CA A:ASP554 4.9 43.1 1.0 CD A:GLU582 5.0 45.7 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:Mg802 b:32.3 occ:1.00 O B:HOH1012 1.9 41.1 1.0 O B:HOH948 2.1 46.3 1.0 O B:HOH933 2.2 34.9 1.0 OD1 B:ASP554 2.2 39.7 1.0 O B:HOH1064 2.2 37.8 1.0 O B:HOH952 2.3 38.4 1.0 CG B:ASP554 3.2 41.7 1.0 OD2 B:ASP554 3.5 41.8 1.0 ZN B:ZN801 3.8 48.2 1.0 O B:HOH949 4.0 56.0 1.0 CE1 B:HIS585 4.0 43.7 1.0 OE1 B:GLU582 4.1 44.6 1.0 O B:HOH1020 4.2 43.1 1.0 NE2 B:HIS515 4.3 41.5 1.0 CD2 B:HIS515 4.3 41.4 1.0 O B:HOH1079 4.4 71.5 1.0 CD2 B:HIS553 4.4 39.1 1.0 CD2 B:HIS557 4.5 43.9 1.0 ND1 B:HIS585 4.5 43.9 1.0 OG1 B:THR623 4.5 44.4 1.0 O B:HOH904 4.5 40.8 1.0 O B:THR623 4.5 43.3 1.0 NE2 B:HIS557 4.6 45.7 1.0 O B:HIS553 4.6 42.4 1.0 CB B:ASP554 4.6 42.5 1.0 NE2 B:HIS553 4.6 38.2 1.0 OD2 B:ASP664 4.7 43.7 1.0 CG B:GLU582 4.8 45.2 1.0 CD B:GLU582 4.9 45.5 1.0 CA B:ASP554 5.0 42.9 1.0 O B:HOH1075 5.0 44.9 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.