Chlorine in PDB 4fcd: Potent and Selective Phosphodiesterase 10A Inhibitors

All present enzymatic activity of Potent and Selective Phosphodiesterase 10A Inhibitors:
3.1.4.17; 3.1.4.35;

The structure of Potent and Selective Phosphodiesterase 10A Inhibitors, PDB code: 4fcd was solved by K.D.Parris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.91 / 2.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.453, 81.503, 157.787, 90.00, 90.00, 90.00
R / Rfree (%)	25.7 / 30

The structure of Potent and Selective Phosphodiesterase 10A Inhibitors also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Potent and Selective Phosphodiesterase 10A Inhibitors (pdb code 4fcd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Potent and Selective Phosphodiesterase 10A Inhibitors, PDB code: 4fcd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Potent and Selective Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Potent and Selective Phosphodiesterase 10A Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:40.0 occ:1.00 CL1 A:0T6803 0.0 40.0 1.0 C12 A:0T6803 1.7 38.7 1.0 C11 A:0T6803 2.7 38.9 1.0 C7 A:0T6803 2.7 38.3 1.0 C6 A:0T6803 3.0 37.6 1.0 C13 A:0T6803 3.3 38.4 1.0 N3 A:0T6803 3.3 37.0 1.0 C5 A:0T6803 3.5 37.2 1.0 CZ A:PHE686 3.5 41.0 1.0 CE1 A:PHE686 3.7 41.1 1.0 N4 A:0T6803 3.9 38.6 1.0 CE1 A:HIS515 3.9 36.2 1.0 C10 A:0T6803 4.0 38.9 1.0 C8 A:0T6803 4.0 37.9 1.0 NE2 A:HIS515 4.1 35.2 1.0 CG2 A:ILE682 4.1 38.8 1.0 C14 A:0T6803 4.3 38.9 1.0 C3 A:0T6803 4.3 36.9 1.0 CE2 A:TYR514 4.5 35.3 1.0 C9 A:0T6803 4.5 38.5 1.0 C2 A:0T6803 4.5 37.3 1.0 C4 A:0T6803 4.6 37.1 1.0 O2 A:0T6803 4.6 40.9 1.0 CG1 A:ILE682 4.6 39.6 1.0 CE2 A:PHE686 4.6 41.6 1.0 CD2 A:TYR514 4.7 36.0 1.0 O A:HOH931 5.0 33.5 1.0 CB A:ILE682 5.0 39.3 1.0

Chlorine binding site 2 out of 2 in the Potent and Selective Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Potent and Selective Phosphodiesterase 10A Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl803 b:54.1 occ:1.00 CL1 B:0T6803 0.0 54.1 1.0 C12 B:0T6803 1.7 52.9 1.0 C11 B:0T6803 2.7 53.1 1.0 C7 B:0T6803 2.7 51.6 1.0 C6 B:0T6803 3.0 49.8 1.0 N3 B:0T6803 3.4 48.4 1.0 C13 B:0T6803 3.6 46.7 1.0 C5 B:0T6803 3.7 47.2 1.0 N4 B:0T6803 3.8 49.4 1.0 CE1 B:HIS515 3.8 42.5 1.0 CZ B:PHE686 3.9 53.0 1.0 C10 B:0T6803 4.0 53.5 1.0 C8 B:0T6803 4.0 52.1 1.0 NE2 B:HIS515 4.1 42.3 1.0 CE1 B:PHE686 4.2 52.9 1.0 CE2 B:TYR514 4.2 41.7 1.0 CG2 B:ILE682 4.3 49.9 1.0 C3 B:0T6803 4.3 48.1 1.0 C2 B:0T6803 4.5 48.4 1.0 CD2 B:TYR514 4.5 42.0 1.0 C9 B:0T6803 4.5 52.8 1.0 C14 B:0T6803 4.6 46.2 1.0 C4 B:0T6803 4.7 46.7 1.0 O B:HOH910 4.8 43.4 1.0 ND1 B:HIS515 4.9 42.3 1.0 O B:HOH945 4.9 26.7 1.0 CE2 B:PHE686 5.0 52.6 1.0

M.S.Malamas, H.Stange, R.Schindler, H.J.Lankau, C.Grunwald, B.Langen, U.Egerland, T.Hage, Y.Ni, J.Erdei, K.Y.Fan, K.Parris, K.L.Marquis, S.Grauer, J.Brennan, R.Navarra, R.Graf, B.L.Harrison, A.Robichaud, T.Kronbach, M.N.Pangalos, N.J.Brandon, N.Hoefgen. Novel Triazines As Potent and Selective Phosphodiesterase 10A Inhibitors. Bioorg.Med.Chem.Lett. V. 22 5876 2012.
ISSN: ISSN 0960-894X
PubMed: 22902656
DOI: 10.1016/J.BMCL.2012.07.076