Magnesium in PDB 7qpm: 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: 7qpm 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)	39.56 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.26, 81.66, 159.66, 90, 90, 90
R / Rfree (%)	17.4 / 25

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 7qpm). 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: 7qpm:
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:16.1 occ:1.00 O A:HOH975 1.8 35.3 1.0 O A:HOH947 2.0 30.9 1.0 O A:HOH921 2.0 19.8 1.0 OD1 A:ASP554 2.0 29.8 1.0 O A:HOH971 2.1 24.8 1.0 O A:HOH939 2.1 21.5 1.0 CG A:ASP554 3.1 31.5 1.0 OD2 A:ASP554 3.4 30.4 1.0 ZN A:ZN802 3.7 32.8 1.0 OE1 A:GLU582 4.0 43.8 1.0 O A:HOH954 4.2 37.4 1.0 CD2 A:HIS557 4.2 39.9 1.0 NE2 A:HIS585 4.2 30.0 1.0 CD2 A:HIS515 4.3 32.1 1.0 CD2 A:HIS553 4.3 30.5 1.0 OG1 A:THR623 4.3 30.8 1.0 OD2 A:ASP664 4.4 31.5 1.0 NE2 A:HIS557 4.4 38.5 1.0 CB A:ASP554 4.5 30.6 1.0 NE2 A:HIS515 4.5 33.9 1.0 O A:HOH955 4.5 32.0 1.0 CD2 A:HIS585 4.5 30.6 1.0 O A:HIS553 4.5 33.0 1.0 O A:THR623 4.5 41.4 1.0 NE2 A:HIS553 4.6 32.0 1.0 CB A:THR623 4.8 35.0 1.0 CA A:ASP554 4.9 30.7 1.0 CD A:GLU582 4.9 41.2 1.0 OD1 A:ASP664 5.0 29.7 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:Mg803 b:10.3 occ:1.00 O B:HOH969 1.8 34.0 1.0 O B:HOH973 2.0 21.2 1.0 O B:HOH974 2.0 14.5 1.0 OD1 B:ASP554 2.0 25.1 1.0 O B:HOH979 2.1 22.9 1.0 O B:HOH942 2.3 25.9 1.0 CG B:ASP554 3.1 26.0 1.0 OD2 B:ASP554 3.4 27.6 1.0 ZN B:ZN802 3.7 32.2 1.0 NE2 B:HIS585 4.1 30.4 1.0 CD2 B:HIS515 4.2 36.6 1.0 CD2 B:HIS585 4.3 31.5 1.0 CD2 B:HIS553 4.3 23.6 1.0 OG1 B:THR623 4.4 25.8 1.0 OE1 B:GLU582 4.4 31.8 1.0 NE2 B:HIS515 4.4 38.8 1.0 CB B:ASP554 4.4 25.8 1.0 O B:HOH952 4.5 29.9 1.0 O B:HOH909 4.5 29.1 1.0 O B:HIS553 4.5 28.4 1.0 NE2 B:HIS553 4.6 23.4 1.0 O B:HOH999 4.6 49.0 1.0 CD2 B:HIS557 4.6 32.7 1.0 OD2 B:ASP664 4.7 29.4 1.0 O B:THR623 4.7 34.1 1.0 O B:HOH1022 4.7 45.5 1.0 CA B:ASP554 4.8 29.8 1.0 NE2 B:HIS557 4.9 34.6 1.0 CB B:THR623 5.0 26.3 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.