Chlorine in PDB 3mtb: Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone

All present enzymatic activity of Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone:
2.4.1.1;

The structure of Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone, PDB code: 3mtb was solved by K.-M.Alexacou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.54 / 1.95
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.906, 128.906, 116.345, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.2

The binding sites of Chlorine atom in the Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone (pdb code 3mtb). 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 Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone, PDB code: 3mtb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl920 b:38.0 occ:1.00 CL1 A:23V920 0.0 38.0 1.0 C11 A:23V920 1.8 34.9 1.0 C10 A:23V920 2.7 32.2 1.0 C12 A:23V920 2.7 34.6 1.0 C A:TRP189 3.2 23.8 1.0 O A:TRP189 3.3 24.0 1.0 CD A:PRO229 3.3 20.7 1.0 N A:GLU190 3.4 23.2 1.0 CA A:TRP189 3.6 23.2 1.0 O A:PRO188 3.8 23.3 1.0 CA A:GLU190 3.8 23.4 1.0 C A:GLU190 3.8 23.8 1.0 CG A:PRO229 3.8 21.4 1.0 C9 A:23V920 4.0 32.5 1.0 C13 A:23V920 4.0 35.2 1.0 CZ3 A:TRP67 4.1 26.8 1.0 O A:GLU190 4.1 23.8 1.0 N A:LYS191 4.2 24.0 1.0 O A:ASP227 4.3 20.9 1.0 CH2 A:TRP67 4.4 25.6 1.0 C14 A:23V920 4.5 33.3 1.0 N A:TRP189 4.6 23.5 1.0 C A:PRO188 4.6 23.7 1.0 N A:PRO229 4.6 20.9 1.0 CB A:TRP189 4.7 23.1 1.0 CA A:THR228 4.8 21.1 1.0 CD A:ARG60 4.9 26.3 1.0 CB A:LYS191 5.0 24.9 1.0

Chlorine binding site 2 out of 2 in the Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Glycogen Phosphorylase Complexed with 3-Chlorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl998 b:56.5 occ:1.00 CL1 A:23V998 0.0 56.5 1.0 C11 A:23V998 1.8 53.6 1.0 C10 A:23V998 2.7 51.8 1.0 C12 A:23V998 2.8 53.3 1.0 O A:ALA383 3.2 31.3 1.0 O A:PHE285 3.5 42.4 1.0 CA A:PHE286 3.6 39.7 1.0 O A:HOH932 3.6 29.9 1.0 CB A:PHE286 3.7 39.1 1.0 C A:PHE285 3.7 42.5 1.0 N A:PHE286 3.8 41.0 1.0 C9 A:23V998 4.0 50.3 1.0 CD1 A:PHE286 4.0 35.4 1.0 C A:ALA383 4.1 31.2 1.0 C13 A:23V998 4.1 51.9 1.0 CG A:GLU385 4.3 25.3 1.0 O A:HOH1024 4.3 39.4 1.0 NE2 A:HIS341 4.3 25.6 1.0 CG A:PHE286 4.3 37.0 1.0 CA A:ALA383 4.5 31.4 1.0 N A:PHE285 4.5 43.7 1.0 C14 A:23V998 4.6 51.1 1.0 CA A:PHE285 4.7 43.2 1.0 CD2 A:HIS341 4.8 24.1 1.0 C A:PHE286 4.9 39.5 1.0

K.M.Alexacou, A.C.Tenchiu Deleanu, E.D.Chrysina, M.D.Charavgi, I.D.Kostas, S.E.Zographos, N.G.Oikonomakos, D.D.Leonidas. The Binding of Beta-D-Glucopyranosyl-Thiosemicarbazone Derivatives to Glycogen Phosphorylase: A New Class of Inhibitors Bioorg.Med.Chem. V. 18 7911 2010.
ISSN: ISSN 0968-0896
PubMed: 20947361
DOI: 10.1016/J.BMC.2010.09.039