Fluorine in PDB 3ddu: Prolyl Oligopeptidase with GSK552

All present enzymatic activity of Prolyl Oligopeptidase with GSK552:
3.4.21.26;

The structure of Prolyl Oligopeptidase with GSK552, PDB code: 3ddu was solved by K.P.Madauss, R.A.Reid, C.D.Haffner, A.B.Miller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 1.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.221, 99.883, 111.853, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 17.2

The structure of Prolyl Oligopeptidase with GSK552 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Prolyl Oligopeptidase with GSK552 (pdb code 3ddu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Prolyl Oligopeptidase with GSK552, PDB code: 3ddu:

Fluorine binding site 1 out of 1 in the Prolyl Oligopeptidase with GSK552


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Prolyl Oligopeptidase with GSK552 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:22.8 occ:1.00 F01 A:552901 0.0 22.8 1.0 C02 A:552901 1.3 18.9 1.0 C03 A:552901 2.3 16.3 1.0 C27 A:552901 2.4 16.5 1.0 CB A:ARG252 3.0 7.5 1.0 O A:GLY254 3.2 9.6 1.0 C04 A:552901 3.6 14.9 1.0 C26 A:552901 3.6 14.6 1.0 CD A:ARG252 3.6 11.5 1.0 CG A:ARG252 3.9 8.4 1.0 O A:HOH1128 3.9 13.3 1.0 SD A:MET235 3.9 7.9 1.0 C A:GLY254 4.0 9.1 1.0 C05 A:552901 4.1 13.1 1.0 N A:GLY254 4.1 9.2 1.0 O A:HOH2013 4.2 40.2 1.0 CA A:ARG252 4.2 7.1 1.0 C A:ARG252 4.3 7.3 1.0 O A:HOH1907 4.5 27.6 1.0 CA A:GLY254 4.5 9.4 1.0 CE A:MET235 4.6 7.1 1.0 O A:HOH1256 4.6 12.3 1.0 CB A:MET235 4.6 4.7 1.0 O A:HOH2179 4.6 41.3 1.0 O A:ARG252 4.6 6.5 1.0 N A:GLU253 4.7 8.1 1.0 CG A:MET235 4.8 5.5 1.0 O A:HOH2131 4.9 33.5 1.0 N A:CYS255 5.0 9.1 1.0

C.D.Haffner, C.J.Diaz, A.B.Miller, R.A.Reid, K.P.Madauss, A.Hassell, M.H.Hanlon, D.J.Porter, J.D.Becherer, L.H.Carter. Pyrrolidinyl Pyridone and Pyrazinone Analogues As Potent Inhibitors of Prolyl Oligopeptidase (Pop) Bioorg.Med.Chem.Lett. V. 18 4360 2008.
ISSN: ISSN 0960-894X
PubMed: 18606544
DOI: 10.1016/J.BMCL.2008.06.067