Zinc in PDB 7qpv: 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: 7qpv 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)	39.97 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.52, 81.55, 159.86, 90, 90, 90
R / Rfree (%)	22.7 / 27.8

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 7qpv). 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: 7qpv:
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:33.1 occ:1.00 O A:HOH933 2.0 27.2 1.0 OD2 A:ASP554 2.0 32.0 1.0 NE2 A:HIS553 2.2 32.6 1.0 NE2 A:HIS519 2.2 25.5 1.0 OD1 A:ASP664 2.2 26.7 1.0 CD2 A:HIS553 2.9 32.6 1.0 CD2 A:HIS519 3.0 25.5 1.0 CG A:ASP554 3.1 32.8 1.0 O A:HOH910 3.1 28.3 1.0 CG A:ASP664 3.2 28.4 1.0 CE1 A:HIS553 3.2 32.8 1.0 CE1 A:HIS519 3.3 25.9 1.0 OD2 A:ASP664 3.5 28.5 1.0 OD1 A:ASP554 3.6 32.4 1.0 MG A:MG802 3.7 22.8 1.0 CD2 A:HIS515 4.0 30.5 1.0 O A:HOH940 4.1 37.8 1.0 CG A:HIS553 4.1 32.4 1.0 ND1 A:HIS553 4.2 32.8 1.0 CB A:ASP554 4.2 33.3 1.0 CG A:HIS519 4.3 25.9 1.0 ND1 A:HIS519 4.4 25.9 1.0 NE2 A:HIS515 4.4 30.4 1.0 CB A:ASP664 4.6 28.9 1.0 O A:HOH928 4.6 23.4 1.0 CG2 A:VAL523 4.7 24.5 1.0 O A:HOH919 4.7 25.7 1.0 CA A:ASP664 4.9 29.1 1.0 O A:ASP664 5.0 29.3 1.0 O A:HOH913 5.0 23.9 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:32.5 occ:1.00 OD2 B:ASP554 2.1 30.9 1.0 NE2 B:HIS553 2.2 28.1 1.0 NE2 B:HIS519 2.2 24.6 1.0 OD1 B:ASP664 2.2 26.0 1.0 O B:HOH916 2.3 24.7 1.0 CD2 B:HIS553 3.0 28.2 1.0 CG B:ASP554 3.1 30.6 1.0 CG B:ASP664 3.1 26.1 1.0 CD2 B:HIS519 3.2 25.3 1.0 CE1 B:HIS519 3.2 25.3 1.0 CE1 B:HIS553 3.3 28.5 1.0 OD2 B:ASP664 3.4 25.9 1.0 OD1 B:ASP554 3.5 30.0 1.0 MG B:MG802 3.9 23.3 1.0 CD2 B:HIS515 4.1 31.0 1.0 O B:HOH944 4.1 30.3 1.0 O B:HOH933 4.2 23.4 1.0 CG B:HIS553 4.2 28.9 1.0 ND1 B:HIS553 4.3 28.3 1.0 ND1 B:HIS519 4.3 25.6 1.0 CG B:HIS519 4.3 25.9 1.0 CB B:ASP554 4.3 30.8 1.0 CB B:ASP664 4.5 26.3 1.0 NE2 B:HIS515 4.5 30.9 1.0 O B:HOH914 4.6 19.2 1.0 CG2 B:VAL523 4.8 26.0 1.0 CA B:ASP664 4.8 26.3 1.0 O B:HOH920 4.9 29.2 1.0 O B:ASP664 5.0 26.7 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.