Magnesium in PDB 7qpf: 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: 7qpf 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)	19.84 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.8, 82.04, 156.24, 90, 90, 90
R / Rfree (%)	21.1 / 26.8

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

Bromine	(Br)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Magnesium atom in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate (pdb code 7qpf). 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: 7qpf:
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:Mg902 b:23.6 occ:1.00 O A:HOH1087 2.0 27.8 1.0 OD1 A:ASP554 2.0 25.5 1.0 O A:HOH1120 2.1 30.6 1.0 O A:HOH1185 2.1 29.6 1.0 O A:HOH1023 2.2 29.2 1.0 O A:HOH1068 2.2 28.7 1.0 CG A:ASP554 3.0 24.8 1.0 OD2 A:ASP554 3.3 23.7 1.0 O A:HOH1001 3.6 40.3 1.0 ZN A:ZN901 3.6 30.4 1.0 CE1 A:HIS585 3.9 29.6 1.0 OE1 A:GLU582 4.1 30.1 1.0 OG1 A:THR623 4.1 26.6 1.0 CD2 A:HIS553 4.2 26.0 1.0 O A:HOH1204 4.2 52.5 1.0 O A:HOH1095 4.2 43.1 1.0 O A:HIS553 4.3 31.2 1.0 ND1 A:HIS585 4.3 31.0 1.0 CB A:ASP554 4.3 28.0 1.0 O A:HOH1129 4.3 31.4 1.0 NE2 A:HIS553 4.5 26.9 1.0 OD2 A:ASP664 4.5 31.7 1.0 CD2 A:HIS515 4.6 31.6 1.0 CD2 A:HIS557 4.6 28.2 1.0 O A:THR623 4.6 26.2 1.0 CA A:ASP554 4.7 28.0 1.0 NE2 A:HIS515 4.7 30.0 1.0 CB A:THR623 4.7 24.8 1.0 CG A:GLU582 4.8 32.0 1.0 OD1 A:ASP664 4.8 22.8 1.0 NE2 A:HIS557 4.9 28.7 1.0 CD A:GLU582 4.9 30.1 1.0 NE2 A:HIS585 4.9 31.0 1.0 C A:HIS553 5.0 30.0 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:Mg902 b:30.4 occ:1.00 OD1 B:ASP554 2.0 30.6 1.0 O B:HOH1183 2.0 29.6 1.0 O B:HOH1045 2.1 31.0 1.0 O B:HOH1026 2.1 29.2 1.0 O B:HOH1135 2.2 26.5 1.0 O B:HOH1073 2.2 29.2 1.0 CG B:ASP554 3.0 29.8 1.0 OD2 B:ASP554 3.4 27.4 1.0 ZN B:ZN901 3.6 34.1 1.0 CE1 B:HIS585 4.0 31.8 1.0 OE1 B:GLU582 4.0 32.3 1.0 O B:HOH1165 4.0 32.0 1.0 NE2 B:HIS557 4.0 35.2 1.0 CD2 B:HIS557 4.1 36.2 1.0 O B:HOH1001 4.1 40.8 1.0 OG1 B:THR623 4.2 30.0 1.0 CD2 B:HIS553 4.2 27.0 1.0 O B:HIS553 4.3 30.3 1.0 CB B:ASP554 4.4 29.8 1.0 ND1 B:HIS585 4.4 34.8 1.0 OD2 B:ASP664 4.5 33.5 1.0 O B:THR623 4.5 27.8 1.0 NE2 B:HIS553 4.5 25.1 1.0 CB B:THR623 4.7 28.4 1.0 CA B:ASP554 4.7 31.0 1.0 CD2 B:HIS515 4.7 43.8 1.0 CD B:GLU582 4.9 35.7 1.0 O B:HOH1072 4.9 42.4 1.0 NE2 B:HIS585 5.0 30.6 1.0 CG B:GLU582 5.0 33.9 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.