Chlorine in PDB 3ms7: Glycogen Phosphorylase Complexed with 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-Beta-D-Glucopyranosyl) Thiosemicarbazone

All present enzymatic activity of Glycogen Phosphorylase Complexed with 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-Beta-D-Glucopyranosyl) Thiosemicarbazone:
2.4.1.1;

The structure of Glycogen Phosphorylase Complexed with 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-Beta-D-Glucopyranosyl) Thiosemicarbazone, PDB code: 3ms7 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)	29.53 / 1.95
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.837, 128.837, 116.315, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.5

The binding sites of Chlorine atom in the Glycogen Phosphorylase Complexed with 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-Beta-D-Glucopyranosyl) Thiosemicarbazone (pdb code 3ms7). 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 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-Beta-D-Glucopyranosyl) Thiosemicarbazone, PDB code: 3ms7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Glycogen Phosphorylase Complexed with 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-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 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-Beta-D-Glucopyranosyl) Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl920 b:40.5 occ:1.00 CL1 A:22S920 0.0 40.5 1.0 C10 A:22S920 1.8 38.6 1.0 C9 A:22S920 2.8 37.8 1.0 C11 A:22S920 2.8 38.0 1.0 C8 A:22S920 3.0 37.4 1.0 CG2 A:VAL64 3.2 26.8 1.0 O A:HOH1025 3.4 42.4 1.0 NE A:ARG60 3.7 27.4 1.0 CG A:ARG60 3.8 25.9 1.0 CD A:ARG60 4.0 27.2 1.0 C12 A:22S920 4.1 37.8 1.0 C14 A:22S920 4.1 36.8 1.0 N3 A:22S920 4.2 38.8 1.0 O A:ARG60 4.3 23.8 1.0 CZ A:ARG60 4.4 30.1 1.0 C13 A:22S920 4.6 37.0 1.0 NH2 A:ARG60 4.6 29.0 1.0 CB A:VAL64 4.7 27.4 1.0 C A:ARG60 4.7 24.0 1.0 CB A:ARG60 4.9 24.4 1.0 N2 A:22S920 4.9 39.6 1.0 OD2 A:ASP61 5.0 27.7 1.0

Chlorine binding site 2 out of 2 in the Glycogen Phosphorylase Complexed with 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-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 2-Chlorobenzaldehyde-4-(2,3,4,6- Tetra-O-Acetyl-Beta-D-Glucopyranosyl) Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl998 b:66.3 occ:1.00 CL1 A:22S998 0.0 66.3 1.0 C10 A:22S998 1.8 61.9 1.0 C9 A:22S998 2.8 59.5 1.0 C11 A:22S998 2.8 62.4 1.0 C8 A:22S998 3.0 55.2 1.0 O A:HOH1132 3.1 52.4 1.0 O A:ALA383 3.4 34.2 1.0 N A:PHE285 3.6 44.0 1.0 CA A:ASN284 3.8 44.0 1.0 CB A:ALA383 3.9 34.0 1.0 N A:ASN284 4.0 43.0 1.0 C A:ASN284 4.0 44.1 1.0 C14 A:22S998 4.1 60.1 1.0 O A:PHE285 4.1 42.9 1.0 C12 A:22S998 4.1 62.2 1.0 C A:PHE285 4.1 43.1 1.0 CA A:ALA383 4.2 34.1 1.0 C A:ALA383 4.2 33.8 1.0 NE2 A:HIS341 4.2 25.6 1.0 N3 A:22S998 4.2 49.9 1.0 CA A:PHE285 4.4 43.8 1.0 C13 A:22S998 4.6 61.1 1.0 N A:PHE286 4.6 42.1 1.0 N2 A:22S998 4.8 43.8 1.0 CE1 A:HIS341 4.9 25.7 1.0 C A:ASP283 5.0 41.9 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