Fluorine in PDB 2ati: Glycogen Phosphorylase Inhibitors

All present enzymatic activity of Glycogen Phosphorylase Inhibitors:
2.4.1.1;

The structure of Glycogen Phosphorylase Inhibitors, PDB code: 2ati was solved by T.Klabunde, K.U.Wendt, D.Kadereit, V.Brachvogel, H.J.Burger, A.W.Herling, N.G.Oikonomakos, D.Schmoll, E.Sarubbi, E.Von Roedern, K.Schoenafinger, E.Defossa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.90
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	124.500, 124.500, 123.200, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of Glycogen Phosphorylase Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Glycogen Phosphorylase Inhibitors (pdb code 2ati). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Glycogen Phosphorylase Inhibitors, PDB code: 2ati:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Glycogen Phosphorylase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glycogen Phosphorylase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F848 b:24.6 occ:0.95 F10 A:IHU848 0.0 24.6 0.9 C6 A:IHU848 1.3 20.7 0.9 C1 A:IHU848 2.4 20.7 0.9 C5 A:IHU848 2.4 19.1 0.9 CH2 B:TRP67 3.4 21.9 1.0 CB B:LYS191 3.4 20.7 1.0 CG B:LYS191 3.5 24.5 1.0 CD B:ARG193 3.6 22.0 1.0 C2 A:IHU848 3.6 22.2 0.9 C4 A:IHU848 3.6 20.1 0.9 CZ3 B:TRP67 3.8 19.7 1.0 CB B:ASP227 3.8 17.0 1.0 CZ2 B:TRP67 4.0 20.4 1.0 C3 A:IHU848 4.1 19.2 0.9 O B:LYS191 4.2 18.8 1.0 NE B:ARG193 4.2 22.4 1.0 NH1 B:ARG193 4.2 20.9 1.0 CB A:VAL40 4.3 21.1 1.0 OD1 B:ASP227 4.3 21.1 1.0 CG2 A:VAL40 4.4 23.4 1.0 O B:ASP227 4.5 15.5 1.0 CZ B:ARG193 4.5 24.0 1.0 CG B:ASP227 4.5 19.8 1.0 CG1 A:VAL40 4.5 18.7 1.0 CA B:LYS191 4.6 20.6 1.0 CE3 B:TRP67 4.6 20.8 1.0 C B:LYS191 4.7 20.2 1.0 CG B:ARG193 4.7 18.8 1.0 CE2 B:TRP67 4.8 20.8 1.0 CA B:ASP227 4.9 17.4 1.0 CD B:LYS191 4.9 23.5 1.0 C B:ASP227 5.0 16.8 1.0

Fluorine binding site 2 out of 2 in the Glycogen Phosphorylase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glycogen Phosphorylase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F848 b:23.0 occ:0.95 F10 B:IHU848 0.0 23.0 0.9 C6 B:IHU848 1.3 20.3 0.9 C1 B:IHU848 2.4 20.0 0.9 C5 B:IHU848 2.4 21.5 0.9 CB A:LYS191 3.4 19.3 1.0 CG A:LYS191 3.5 23.9 1.0 CH2 A:TRP67 3.5 16.9 1.0 CD A:ARG193 3.6 19.6 1.0 C2 B:IHU848 3.6 20.9 0.9 C4 B:IHU848 3.6 21.9 0.9 CB A:ASP227 3.8 17.4 1.0 CZ3 A:TRP67 3.9 18.2 1.0 CZ2 A:TRP67 4.1 19.2 1.0 C3 B:IHU848 4.1 18.3 0.9 CB B:VAL40 4.2 20.7 1.0 OD1 A:ASP227 4.2 16.2 1.0 CG2 B:VAL40 4.3 20.0 1.0 NE A:ARG193 4.3 19.7 1.0 NH1 A:ARG193 4.3 20.3 1.0 O A:LYS191 4.4 19.2 1.0 CG A:ASP227 4.5 15.2 1.0 CG1 B:VAL40 4.6 21.9 1.0 CA A:LYS191 4.6 19.6 1.0 CZ A:ARG193 4.6 21.8 1.0 O A:ASP227 4.7 16.7 1.0 CE3 A:TRP67 4.7 18.2 1.0 C A:LYS191 4.8 19.0 1.0 CG A:ARG193 4.8 17.4 1.0 CA A:ASP227 4.9 16.1 1.0 CE2 A:TRP67 4.9 19.6 1.0 CD A:LYS191 4.9 24.5 1.0

T.Klabunde, K.U.Wendt, D.Kadereit, V.Brachvogel, H.J.Burger, A.W.Herling, N.G.Oikonomakos, M.N.Kosmopoulou, D.Schmoll, E.Sarubbi, E.Von Roedern, E.Defossa. Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes. J.Med.Chem. V. 48 6178 2005.
ISSN: ISSN 0022-2623
PubMed: 16190745
DOI: 10.1021/JM049034Y