Chlorine in PDB 1wut: Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes

All present enzymatic activity of Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes:
2.4.1.1;

The structure of Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes, PDB code: 1wut was solved by 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, K.Schonafinger, E.Defossa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.49 / 2.26
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.679, 128.679, 115.977, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.6

The binding sites of Chlorine atom in the Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes (pdb code 1wut). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes, PDB code: 1wut:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl930 b:35.1 occ:1.00 CL1 A:BN2930 0.0 35.1 1.0 C1 A:BN2930 1.7 34.9 1.0 C2 A:BN2930 2.7 32.5 1.0 C6 A:BN2930 2.7 34.6 1.0 C7 A:BN2930 3.1 34.4 1.0 O1 A:BN2930 3.1 37.5 1.0 CD1 A:TRP67 3.3 20.4 1.0 CG A:TRP67 3.4 20.8 1.0 CG A:GLN71 3.5 30.6 1.0 NE1 A:TRP67 3.6 20.7 1.0 O A:TRP67 3.6 21.4 1.0 CD2 A:TRP67 3.6 20.3 1.0 CE2 A:TRP67 3.7 19.8 1.0 C A:TRP67 3.7 22.5 1.0 CB A:TRP67 3.9 21.5 1.0 N A:ILE68 4.0 22.8 1.0 O A:HOH1194 4.1 31.8 1.0 C3 A:BN2930 4.1 32.5 1.0 C5 A:BN2930 4.1 32.4 1.0 N1 A:BN2930 4.1 36.0 1.0 O A:HOH1213 4.2 45.1 1.0 CA A:ILE68 4.2 22.7 1.0 CB A:GLN71 4.2 29.9 1.0 CE3 A:TRP67 4.4 19.9 1.0 CA A:TRP67 4.4 22.3 1.0 CZ2 A:TRP67 4.6 19.6 1.0 C4 A:BN2930 4.6 31.9 1.0 CG1 A:ILE68 4.7 21.0 1.0 CD A:GLN71 4.7 31.1 1.0 OG1 A:THR240 4.9 20.1 1.0

Chlorine binding site 2 out of 3 in the Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl930 b:45.2 occ:1.00 CL2 A:BN2930 0.0 45.2 1.0 C11 A:BN2930 1.7 44.5 1.0 C10 A:BN2930 2.6 43.0 1.0 C12 A:BN2930 2.8 46.0 1.0 O3 A:BN2930 3.1 43.8 1.0 C15 A:BN2930 3.3 49.6 1.0 OE1 A:GLN72 3.8 51.7 1.0 C9 A:BN2930 4.0 41.3 1.0 C13 A:BN2930 4.0 44.8 1.0 C14 A:BN2930 4.5 43.3 1.0 CD A:GLN72 4.6 49.6 1.0 CB A:GLN72 4.6 40.1 1.0 C16 A:BN2930 4.8 53.3 1.0

Chlorine binding site 3 out of 3 in the Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Acyl Ureas As Human Liver Glycogen Phosphorylase Inhibitors For the Treatment of Type 2 Diabetes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl930 b:49.7 occ:1.00 CL3 A:BN2930 0.0 49.7 1.0 C13 A:BN2930 1.7 44.8 1.0 C14 A:BN2930 2.6 43.3 1.0 C12 A:BN2930 2.7 46.0 1.0 CB A:TYR75 3.0 41.8 1.0 O3 A:BN2930 3.0 43.8 1.0 CG A:TYR75 3.2 43.4 1.0 CD2 A:TYR75 3.6 44.4 1.0 CA A:GLN72 3.8 37.3 1.0 C15 A:BN2930 3.8 49.6 1.0 CD1 A:TYR75 3.9 44.6 1.0 C16 A:BN2930 3.9 53.3 1.0 C9 A:BN2930 4.0 41.3 1.0 C11 A:BN2930 4.0 44.5 1.0 O A:GLN71 4.1 33.8 1.0 O A:GLN72 4.3 35.7 1.0 CA A:TYR75 4.4 40.2 1.0 C10 A:BN2930 4.5 43.0 1.0 N A:GLN72 4.5 35.2 1.0 CE2 A:TYR75 4.5 46.1 1.0 C A:GLN72 4.5 36.9 1.0 C A:GLN71 4.6 32.4 1.0 CB A:GLN72 4.6 40.1 1.0 CE1 A:TYR75 4.7 45.8 1.0 N A:TYR75 4.9 37.6 1.0 CZ A:TYR75 5.0 46.9 1.0

N.G.Oikonomakos, M.N.Kosmopoulou, E.D.Chrysina, D.D.Leonidas, I.D.Kostas, K.U.Wendt, T.Klabunde, E.Defossa. Crystallographic Studies on Acyl Ureas, A New Class of Glycogen Phosphorylase Inhibitors, As Potential Antidiabetic Drugs Protein Sci. V. 14 1760 2005.
ISSN: ISSN 0961-8368
PubMed: 15987904
DOI: 10.1110/PS.051432405