Chlorine 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:

Fluorine

(F)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Glycogen Phosphorylase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl848 b:22.1 occ:0.95 CL11 A:IHU848 0.0 22.1 0.9 C2 A:IHU848 1.7 22.2 0.9 C1 A:IHU848 2.7 20.7 0.9 C3 A:IHU848 2.7 19.2 0.9 C12 A:IHU848 3.1 23.2 0.9 O13 A:IHU848 3.2 21.7 0.9 CD1 B:TRP67 3.4 19.5 1.0 CG B:TRP67 3.5 18.6 1.0 CG B:GLN71 3.5 23.4 1.0 O B:TRP67 3.5 18.0 1.0 NE1 B:TRP67 3.5 19.4 1.0 CD2 B:TRP67 3.7 18.8 1.0 CE2 B:TRP67 3.7 20.8 1.0 O A:HOH2141 3.8 23.8 1.0 C B:TRP67 3.8 18.2 1.0 O B:HOH2035 3.9 28.6 1.0 C6 A:IHU848 4.0 20.7 0.9 C4 A:IHU848 4.0 20.1 0.9 N14 A:IHU848 4.1 20.9 0.9 CB B:GLN71 4.1 23.7 1.0 CB B:TRP67 4.2 18.1 1.0 N B:ILE68 4.2 18.1 1.0 CG1 A:VAL40 4.3 18.7 1.0 CA B:ILE68 4.3 19.5 1.0 CE3 B:TRP67 4.4 20.8 1.0 CZ2 B:TRP67 4.5 20.4 1.0 C5 A:IHU848 4.5 19.1 0.9 CA B:TRP67 4.5 18.9 1.0 OG1 B:THR240 4.7 19.3 1.0 CD B:GLN71 4.8 23.3 1.0 CG1 B:ILE68 4.9 19.0 1.0 C15 A:IHU848 5.0 25.7 0.9

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Glycogen Phosphorylase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl848 b:22.1 occ:0.95 CL11 B:IHU848 0.0 22.1 0.9 C2 B:IHU848 1.7 20.9 0.9 C1 B:IHU848 2.7 20.0 0.9 C3 B:IHU848 2.7 18.3 0.9 C12 B:IHU848 3.1 20.5 0.9 O13 B:IHU848 3.2 20.2 0.9 O A:TRP67 3.4 17.9 1.0 CG A:GLN71 3.4 21.1 1.0 CD1 A:TRP67 3.5 19.2 1.0 CG A:TRP67 3.5 18.7 1.0 NE1 A:TRP67 3.6 20.6 1.0 CD2 A:TRP67 3.6 18.3 1.0 O B:HOH2232 3.7 23.3 1.0 CE2 A:TRP67 3.7 19.6 1.0 C A:TRP67 3.7 19.5 1.0 O A:HOH2156 3.8 27.5 1.0 C6 B:IHU848 4.0 20.3 0.9 C4 B:IHU848 4.0 21.9 0.9 N14 B:IHU848 4.1 17.4 0.9 N A:ILE68 4.1 19.5 1.0 CB A:GLN71 4.1 23.3 1.0 CB A:TRP67 4.2 18.6 1.0 CA A:ILE68 4.2 21.1 1.0 CG1 B:VAL40 4.3 21.9 1.0 CE3 A:TRP67 4.4 18.2 1.0 CA A:TRP67 4.5 19.6 1.0 CZ2 A:TRP67 4.5 19.2 1.0 C5 B:IHU848 4.5 21.5 0.9 CD A:GLN71 4.7 21.5 1.0 OG1 A:THR240 4.8 21.7 1.0 CG1 A:ILE68 4.8 21.6 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