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Fluorine in PDB 6msc: Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors

Enzymatic activity of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors

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

Protein crystallography data

The structure of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors, PDB code: 6msc was solved by C.G.Jakob, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.78 / 2.36
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.530, 81.810, 159.400, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 24.2

Other elements in 6msc:

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

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors (pdb code 6msc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors, PDB code: 6msc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6msc

Go back to Fluorine Binding Sites List in 6msc
Fluorine binding site 1 out of 2 in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:66.3
occ:1.00
F1 A:JY7803 0.0 66.3 1.0
C1 A:JY7803 1.4 62.7 1.0
C4 A:JY7803 2.3 56.5 1.0
C2 A:JY7803 2.3 61.5 1.0
C3 A:JY7803 3.6 59.9 1.0
C5 A:JY7803 3.6 55.4 1.0
C6 A:JY7803 4.1 58.0 1.0
SD A:MET713 4.3 76.7 1.0
CE A:MET713 4.3 74.2 1.0
CD2 A:LEU635 4.4 62.5 1.0
CZ A:PHE696 4.5 64.1 1.0
CE1 A:PHE729 4.6 61.1 1.0
O1 A:JY7803 4.8 61.2 1.0
C7 A:JY7803 4.8 53.3 1.0
CD1 A:PHE729 4.9 60.8 1.0

Fluorine binding site 2 out of 2 in 6msc

Go back to Fluorine Binding Sites List in 6msc
Fluorine binding site 2 out of 2 in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:75.2
occ:1.00
F1 B:JY7803 0.0 75.2 1.0
C1 B:JY7803 1.4 70.6 1.0
C4 B:JY7803 2.3 66.7 1.0
C2 B:JY7803 2.3 68.8 1.0
O B:HOH927 3.1 60.5 1.0
C3 B:JY7803 3.6 67.1 1.0
C5 B:JY7803 3.6 68.0 1.0
C6 B:JY7803 4.1 67.5 1.0
SD B:MET713 4.4 89.9 1.0
CE B:MET713 4.4 86.9 1.0
CD2 B:LEU635 4.5 64.8 1.0
CZ B:PHE696 4.6 70.4 1.0
CE1 B:PHE729 4.6 53.1 1.0
O1 B:JY7803 4.8 65.0 1.0
C7 B:JY7803 4.8 70.0 1.0
CD1 B:PHE729 4.9 53.6 1.0

Reference:

H.Geneste, K.Drescher, C.Jakob, L.Laplanche, M.Ochse, M.Torrent. Novel, Potent, Selective, and Brain Penetrant Phosphodiesterase 10A Inhibitors. Bioorg. Med. Chem. Lett. V. 29 406 2019.
ISSN: ESSN 1464-3405
PubMed: 30587449
DOI: 10.1016/J.BMCL.2018.12.029
Page generated: Thu Aug 1 22:19:35 2024

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