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Fluorine 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:

Magnesium (Mg) 2 atoms
Zinc (Zn) 2 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors, PDB code: 3snl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3snl

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1

b:65.6
occ:1.00
F1 B:5481 0.0 65.6 1.0
C18 B:5481 1.4 65.7 1.0
F2 B:5481 2.2 66.8 1.0
F3 B:5481 2.2 66.3 1.0
C12 B:5481 2.4 64.7 1.0
C11 B:5481 2.8 63.1 1.0
C13 B:5481 3.6 62.6 1.0
CD2 B:LEU625 3.6 58.1 1.0
C10 B:5481 4.2 62.4 1.0
C3 B:5481 4.5 66.4 1.0
CE1 B:PHE719 4.5 32.7 1.0
C2 B:5481 4.6 65.7 1.0
N1 B:5481 4.6 66.9 1.0
C14 B:5481 4.7 62.3 1.0
C6 B:5481 4.7 65.1 1.0
C4 B:5481 4.8 67.2 1.0
C5 B:5481 4.8 66.3 1.0
C15 B:5481 5.0 62.1 1.0

Fluorine binding site 2 out of 3 in 3snl

Go back to Fluorine Binding Sites List in 3snl
Fluorine binding site 2 out of 3 in the Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:66.8
occ:1.00
F2 B:5481 0.0 66.8 1.0
C18 B:5481 1.4 65.7 1.0
F1 B:5481 2.2 65.6 1.0
F3 B:5481 2.2 66.3 1.0
C12 B:5481 2.4 64.7 1.0
C13 B:5481 2.8 62.6 1.0
C11 B:5481 3.7 63.1 1.0
SD B:MET703 3.8 91.7 1.0
CE B:MET703 4.0 91.5 1.0
C14 B:5481 4.2 62.3 1.0
CZ B:PHE686 4.8 73.7 1.0
C10 B:5481 4.8 62.4 1.0

Fluorine binding site 3 out of 3 in 3snl

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:66.3
occ:1.00
F3 B:5481 0.0 66.3 1.0
C18 B:5481 1.4 65.7 1.0
F2 B:5481 2.2 66.8 1.0
F1 B:5481 2.2 65.6 1.0
C12 B:5481 2.4 64.7 1.0
C11 B:5481 3.2 63.1 1.0
CZ B:PHE686 3.3 73.7 1.0
C13 B:5481 3.4 62.6 1.0
CE B:MET703 3.6 91.5 1.0
CE1 B:PHE686 3.7 74.1 1.0
SD B:MET703 4.0 91.7 1.0
CE2 B:PHE686 4.2 72.7 1.0
C10 B:5481 4.5 62.4 1.0
C14 B:5481 4.6 62.3 1.0
C1 B:5481 4.7 65.8 1.0
C2 B:5481 4.8 65.7 1.0
C3 B:5481 4.8 66.4 1.0
CD1 B:PHE686 4.9 73.8 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: Sun Dec 13 11:55:24 2020

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