Zinc 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:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc 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 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: 7qpq:
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:Zn801 b:45.4 occ:1.00 NE2 A:HIS553 2.0 41.5 1.0 O A:HOH947 2.0 38.2 1.0 NE2 A:HIS519 2.1 42.6 1.0 OD2 A:ASP554 2.2 38.2 1.0 OD1 A:ASP664 2.2 37.9 1.0 CD2 A:HIS553 2.8 41.0 1.0 CD2 A:HIS519 3.1 44.8 1.0 CG A:ASP664 3.1 39.1 1.0 CE1 A:HIS553 3.1 39.9 1.0 CE1 A:HIS519 3.1 44.6 1.0 CG A:ASP554 3.1 42.2 1.0 OD2 A:ASP664 3.3 42.0 1.0 OD1 A:ASP554 3.6 40.0 1.0 MG A:MG802 3.7 28.5 1.0 O A:HOH934 3.7 44.4 1.0 CG A:HIS553 4.0 39.5 1.0 CD2 A:HIS515 4.1 42.5 1.0 ND1 A:HIS553 4.1 40.2 1.0 ND1 A:HIS519 4.2 42.5 1.0 CG A:HIS519 4.3 43.1 1.0 CB A:ASP554 4.3 42.7 1.0 CB A:ASP664 4.5 40.2 1.0 O A:HOH1040 4.5 46.7 1.0 O A:HOH945 4.6 42.4 1.0 NE2 A:HIS515 4.7 41.8 1.0 O A:HOH915 4.7 35.7 1.0 CG2 A:VAL523 4.7 39.1 1.0 CA A:ASP664 4.9 39.5 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:Zn801 b:48.2 occ:1.00 OD1 B:ASP664 2.1 41.8 1.0 NE2 B:HIS553 2.1 38.2 1.0 OD2 B:ASP554 2.1 41.8 1.0 NE2 B:HIS519 2.2 40.3 1.0 O B:HOH1012 2.3 41.1 1.0 O B:HOH949 2.5 56.0 1.0 CE1 B:HIS553 3.0 38.4 1.0 CG B:ASP664 3.1 41.1 1.0 CD2 B:HIS553 3.1 39.1 1.0 CD2 B:HIS519 3.2 41.5 1.0 CG B:ASP554 3.2 41.7 1.0 CE1 B:HIS519 3.2 41.1 1.0 OD2 B:ASP664 3.4 43.7 1.0 OD1 B:ASP554 3.7 39.7 1.0 MG B:MG802 3.8 32.3 1.0 CD2 B:HIS515 4.0 41.4 1.0 O B:HOH980 4.1 43.5 1.0 ND1 B:HIS553 4.2 39.3 1.0 CG B:HIS553 4.2 40.4 1.0 O B:HOH1079 4.3 71.5 1.0 CG B:HIS519 4.3 39.7 1.0 ND1 B:HIS519 4.3 39.4 1.0 CB B:ASP554 4.3 42.5 1.0 CB B:ASP664 4.4 39.3 1.0 O B:HOH948 4.5 46.3 1.0 O B:HOH952 4.5 38.4 1.0 NE2 B:HIS515 4.5 41.5 1.0 CG2 B:VAL523 4.7 39.0 1.0 CA B:ASP664 4.8 39.9 1.0 O B:ASP664 5.0 40.0 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.