Zinc in PDB 7qq4: 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: 7qq4 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)	79.74 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.357, 81.078, 159.482, 90, 90, 90
R / Rfree (%)	23 / 27.9

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 7qq4). 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: 7qq4:
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:Zn802 b:30.8 occ:1.00 OD2 A:ASP554 2.0 32.6 1.0 O A:HOH916 2.0 15.9 1.0 NE2 A:HIS553 2.0 32.0 1.0 NE2 A:HIS519 2.1 26.0 1.0 OD1 A:ASP664 2.4 25.4 1.0 CD2 A:HIS553 2.9 31.8 1.0 CD2 A:HIS519 3.0 26.5 1.0 CE1 A:HIS553 3.0 32.1 1.0 CG A:ASP664 3.1 27.5 1.0 CE1 A:HIS519 3.1 26.1 1.0 CG A:ASP554 3.1 33.0 1.0 OD2 A:ASP664 3.3 27.1 1.0 OD1 A:ASP554 3.6 32.4 1.0 MG A:MG803 3.8 26.5 1.0 CD2 A:HIS515 3.9 32.0 1.0 CG A:HIS553 4.0 31.9 1.0 O A:HOH918 4.1 24.4 1.0 ND1 A:HIS553 4.1 32.1 1.0 ND1 A:HIS519 4.2 26.5 1.0 CG A:HIS519 4.2 26.7 1.0 CB A:ASP554 4.3 33.5 1.0 NE2 A:HIS515 4.4 32.1 1.0 CB A:ASP664 4.4 28.1 1.0 O A:HOH925 4.6 36.3 1.0 O A:HOH906 4.6 30.5 1.0 CG2 A:VAL523 4.7 26.5 1.0 CA A:ASP664 4.8 28.2 1.0 O A:HOH914 4.9 8.1 1.0 O A:ASP664 4.9 28.3 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:Zn802 b:34.6 occ:1.00 OD2 B:ASP554 2.0 27.8 1.0 NE2 B:HIS553 2.0 26.4 1.0 O B:HOH927 2.1 21.8 1.0 NE2 B:HIS519 2.2 27.5 1.0 OD1 B:ASP664 2.4 29.2 1.0 CD2 B:HIS553 2.9 26.5 1.0 CG B:ASP664 3.0 27.8 1.0 CG B:ASP554 3.0 27.8 1.0 CE1 B:HIS553 3.1 26.6 1.0 CE1 B:HIS519 3.2 27.9 1.0 CD2 B:HIS519 3.2 27.6 1.0 OD2 B:ASP664 3.3 28.1 1.0 OD1 B:ASP554 3.5 27.1 1.0 MG B:MG803 3.7 19.1 1.0 O B:HOH905 4.0 31.3 1.0 O B:HOH925 4.0 22.5 1.0 CD2 B:HIS515 4.0 28.9 1.0 CG B:HIS553 4.1 27.2 1.0 ND1 B:HIS553 4.1 26.7 1.0 ND1 B:HIS519 4.3 28.0 1.0 CB B:ASP554 4.3 28.5 1.0 CG B:HIS519 4.3 27.4 1.0 CB B:ASP664 4.4 27.6 1.0 O B:HOH926 4.4 18.6 1.0 NE2 B:HIS515 4.5 29.1 1.0 CG2 B:VAL523 4.7 26.8 1.0 CA B:ASP664 4.7 27.5 1.0 O B:HOH908 4.9 10.2 1.0 O B:ASP664 4.9 27.6 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.