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Chlorine in PDB 3snl: Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors

Enzymatic activity of Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors

All present enzymatic activity of Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors, PDB code: 3snl was solved by M.S.Malamas, Y.Ni, J.Erdei, H.Stange, R.Schindler, H.-J.Lankau, C.Grunwald, K.Y.Fan, K.D.Parris, B.Langen, U.Egerland, T.Hage, K.L.Marquis, S.Grauer, J.Brennan, R.Navarra, R.Graf, B.L.Harrison, A.Robichaud, T.Kronbach, M.Pangalos, N.Hofgen, N.J.Brandon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.81 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.445, 80.945, 157.789, 90.00, 90.00, 90.00
R / Rfree (%) 23.5 / 31.7

Other elements in 3snl:

The structure of Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Magnesium (Mg) 2 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors (pdb code 3snl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors, PDB code: 3snl:

Chlorine binding site 1 out of 1 in 3snl

Go back to Chlorine Binding Sites List in 3snl
Chlorine binding site 1 out of 1 in the Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:60.0
occ:1.00
 CL1 B:5481 0.0 60.0 1.0
C14 B:5481 1.7 62.3 1.0
C13 B:5481 2.7 62.6 1.0
C15 B:5481 2.7 62.1 1.0
N4 B:5481 3.0 62.0 1.0
NE2 B:GLN716 3.2 47.5 1.0
OH B:TYR683 3.5 73.3 1.0
CE1 B:TYR683 3.8 73.2 1.0
CZ B:TYR683 4.0 73.5 1.0
O B:GLY715 4.0 51.9 1.0
CB B:PHE719 4.0 37.7 1.0
C12 B:5481 4.0 64.7 1.0
C10 B:5481 4.0 62.4 1.0
CG B:PHE719 4.2 36.0 1.0
C16 B:5481 4.3 62.3 1.0
C B:GLY715 4.3 52.1 1.0
CD B:GLN716 4.5 48.5 1.0
CD1 B:PHE719 4.5 35.0 1.0
C11 B:5481 4.5 63.1 1.0
N B:GLN716 4.6 50.7 1.0
CE2 B:PHE686 4.7 72.7 1.0
CA B:GLN716 4.7 49.3 1.0
CD2 B:PHE719 4.8 31.5 1.0
SD B:MET703 4.8 91.7 1.0
CD1 B:TYR683 5.0 72.3 1.0

Reference:

M.S.Malamas, Y.Ni, J.Erdei, H.Stange, R.Schindler, H.J.Lankau, C.Grunwald, K.Y.Fan, K.Parris, B.Langen, U.Egerland, T.Hage, K.L.Marquis, S.Grauer, J.Brennan, R.Navarra, R.Graf, B.L.Harrison, A.Robichaud, T.Kronbach, M.N.Pangalos, N.Hoefgen, N.J.Brandon. Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors. J.Med.Chem. V. 54 7621 2011.
ISSN: ISSN 0022-2623
PubMed: 21988093
DOI: 10.1021/JM2009138
Page generated: Fri Jul 11 10:24:54 2025

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