Zinc 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
Magnesium	(Mg)	2 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate, PDB code: 7qpf:
Jump to Zinc binding site number: 1; 2;

Zinc 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 Zinc with other atoms in the Zn 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:Zn901 b:30.4 occ:1.00 OD1 A:ASP664 2.0 22.8 1.0 OD2 A:ASP554 2.0 23.7 1.0 O A:HOH1023 2.1 29.2 1.0 NE2 A:HIS553 2.2 26.9 1.0 NE2 A:HIS519 2.2 23.5 1.0 O A:HOH1095 2.2 43.1 1.0 CG A:ASP664 3.0 29.8 1.0 CD2 A:HIS553 3.0 26.0 1.0 CD2 A:HIS519 3.1 25.2 1.0 CG A:ASP554 3.1 24.8 1.0 CE1 A:HIS553 3.2 27.7 1.0 CE1 A:HIS519 3.3 25.1 1.0 OD2 A:ASP664 3.4 31.7 1.0 O A:HOH1001 3.6 40.3 1.0 MG A:MG902 3.6 23.6 1.0 OD1 A:ASP554 3.6 25.5 1.0 O A:HOH1185 4.0 29.6 1.0 CD2 A:HIS515 4.0 31.6 1.0 O A:HOH1161 4.2 30.7 1.0 CG A:HIS553 4.2 28.0 1.0 CB A:ASP664 4.2 26.3 1.0 CB A:ASP554 4.3 28.0 1.0 CG A:HIS519 4.3 23.8 1.0 ND1 A:HIS553 4.3 26.2 1.0 ND1 A:HIS519 4.3 25.0 1.0 NE2 A:HIS515 4.5 30.0 1.0 O A:HOH1087 4.6 27.8 1.0 O A:HOH1204 4.7 52.5 1.0 CA A:ASP664 4.7 25.2 1.0 CG2 A:VAL523 4.7 25.4 1.0 O A:HOH1196 4.8 49.0 1.0 O A:HOH1068 5.0 28.7 1.0 O A:ASP664 5.0 25.4 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn901 b:34.1 occ:1.00 O B:HOH1026 2.1 29.2 1.0 NE2 B:HIS519 2.1 24.7 1.0 OD2 B:ASP554 2.2 27.4 1.0 OD1 B:ASP664 2.2 26.7 1.0 NE2 B:HIS553 2.2 25.1 1.0 O B:HOH1165 2.2 32.0 1.0 CG B:ASP554 3.0 29.8 1.0 CE1 B:HIS519 3.1 27.4 1.0 CD2 B:HIS553 3.1 27.0 1.0 CG B:ASP664 3.1 27.4 1.0 CD2 B:HIS519 3.2 26.8 1.0 CE1 B:HIS553 3.3 24.9 1.0 OD2 B:ASP664 3.4 33.5 1.0 OD1 B:ASP554 3.4 30.6 1.0 MG B:MG902 3.6 30.4 1.0 O B:HOH1183 3.7 29.6 1.0 O B:HOH1127 3.9 48.5 1.0 ND1 B:HIS519 4.2 28.4 1.0 CB B:ASP554 4.2 29.8 1.0 CG B:HIS553 4.3 25.1 1.0 CG B:HIS519 4.3 29.1 1.0 ND1 B:HIS553 4.3 26.5 1.0 CB B:ASP664 4.5 27.7 1.0 O B:HOH1045 4.5 31.0 1.0 CD2 B:HIS515 4.8 43.8 1.0 CG2 B:VAL523 4.9 23.0 1.0 CA B:ASP664 4.9 28.5 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.