Fluorine in PDB 3eq7: Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors

All present enzymatic activity of Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors:
3.4.21.26;

The structure of Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors, PDB code: 3eq7 was solved by K.Kanai, P.Aranyi, Z.Bocskei, G.Ferenczy, V.Harmat, K.Simon, G.Naray-Szabo, I.Hermecz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.53 / 2.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.440, 101.440, 112.250, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 25.7

The binding sites of Fluorine atom in the Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors (pdb code 3eq7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors, PDB code: 3eq7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F711 b:52.6 occ:1.00 F1 A:X99711 0.0 52.6 1.0 CG A:X99711 1.4 52.6 1.0 F2 A:X99711 2.2 52.6 1.0 CB A:X99711 2.4 37.2 1.0 CD A:X99711 2.4 52.6 1.0 N A:X99711 3.2 37.2 1.0 CA A:X99711 3.5 37.2 1.0 CB A:PHE476 3.8 33.4 1.0 CD1 A:ILE478 3.9 18.3 1.0 CD2 A:PHE476 4.0 22.4 1.0 CG A:PHE476 4.0 22.4 1.0 C A:X99711 4.4 40.2 1.0 CG1 A:ILE478 4.5 18.3 1.0 C3 A:X99711 4.5 37.2 1.0 O A:PHE476 4.6 33.4 1.0 SG A:CYS255 4.7 18.3 1.0 C1 A:X99711 4.7 40.2 1.0 OH A:TYR473 4.8 24.6 1.0 CB A:CYS255 5.0 28.6 1.0 CD1 A:PHE476 5.0 22.4 1.0 CE2 A:PHE476 5.0 22.4 1.0

Fluorine binding site 2 out of 2 in the Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Prolyl Oligopeptidase Complexed with R-Pro-(Decarboxy-Pro)-Type Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F711 b:52.6 occ:1.00 F2 A:X99711 0.0 52.6 1.0 CG A:X99711 1.4 52.6 1.0 F1 A:X99711 2.2 52.6 1.0 CB A:X99711 2.4 37.2 1.0 CD A:X99711 2.4 52.6 1.0 CA A:X99711 3.2 37.2 1.0 N A:X99711 3.3 37.2 1.0 OH A:TYR473 3.4 24.6 1.0 C3 A:X99711 3.4 37.2 1.0 O1 A:X99711 3.7 37.2 1.0 N1 A:X99711 4.0 27.5 1.0 CD1 A:ILE478 4.1 18.3 1.0 CD1 A:X99711 4.4 27.8 1.0 CZ A:TYR473 4.6 24.6 1.0 C A:X99711 4.6 40.2 1.0 NH1 A:ARG643 4.7 27.9 1.0 CG1 A:ILE478 4.7 18.3 1.0 CB A:PHE476 4.8 33.4 1.0 CG A:PHE476 4.8 22.4 1.0 CA1 A:X99711 4.9 27.5 1.0

K.Kanai, P.Aranyi, Z.Bocskei, G.Ferenczy, V.Harmat, K.Simon, S.Batori, G.Naray-Szabo, I.Hermecz. Prolyl Oligopeptidase Inhibition By N-Acyl-Pro-Pyrrolidine-Type Molecules J.Med.Chem. V. 51 7514 2008.
ISSN: ISSN 0022-2623
PubMed: 19006380
DOI: 10.1021/JM800944X