Bromine in PDB 3mta: Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone

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

The structure of Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone, PDB code: 3mta 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)	30.00 / 2.23
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.916, 128.916, 116.782, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 23.3

The binding sites of Bromine atom in the Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone (pdb code 3mta). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone, PDB code: 3mta:
Jump to Bromine binding site number: 1; 2; 3;

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br920 b:39.8 occ:0.50 BR1 A:22O920 0.0 39.8 0.5 C11 A:22O920 1.1 45.2 0.5 C12 A:22O920 1.4 45.2 0.5 C13 A:22O920 1.9 39.8 0.5 C10 A:22O920 2.5 45.1 0.5 C13 A:22O920 2.8 45.2 0.5 C14 A:22O920 2.8 39.7 0.5 C12 A:22O920 2.9 40.1 0.5 C A:TRP189 3.2 32.1 1.0 O A:TRP189 3.2 32.9 1.0 CD A:PRO229 3.3 28.2 1.0 C9 A:22O920 3.5 45.0 0.5 N A:GLU190 3.5 31.8 1.0 C14 A:22O920 3.6 45.0 0.5 CA A:TRP189 3.7 31.7 1.0 CG A:PRO229 3.7 29.2 1.0 O A:PRO188 3.7 32.1 1.0 CA A:GLU190 3.9 32.8 1.0 C A:GLU190 3.9 32.9 1.0 C9 A:22O920 4.1 39.7 0.5 C11 A:22O920 4.2 40.0 0.5 CZ3 A:TRP67 4.2 36.4 1.0 O A:GLU190 4.2 33.0 1.0 BR1 A:22O920 4.3 45.1 0.5 N A:LYS191 4.3 33.2 1.0 O A:ASP227 4.4 28.5 1.0 CH2 A:TRP67 4.6 36.2 1.0 C A:PRO188 4.6 32.2 1.0 N A:TRP189 4.6 31.8 1.0 C10 A:22O920 4.7 39.9 0.5 N A:PRO229 4.7 28.6 1.0 CB A:TRP189 4.7 31.4 1.0 C8 A:22O920 4.8 44.9 0.5 NE A:ARG60 4.9 42.1 1.0 CB A:PRO229 4.9 28.7 1.0 CA A:THR228 4.9 28.6 1.0 CB A:LYS191 5.0 34.3 1.0

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br920 b:45.1 occ:0.50 BR1 A:22O920 0.0 45.1 0.5 C11 A:22O920 1.7 40.0 0.5 C12 A:22O920 1.7 40.1 0.5 C13 A:22O920 1.9 45.2 0.5 C14 A:22O920 2.8 45.0 0.5 C12 A:22O920 2.9 45.2 0.5 C10 A:22O920 3.0 39.9 0.5 C13 A:22O920 3.0 39.8 0.5 O A:ARG60 3.3 34.5 1.0 CG1 A:VAL64 3.5 37.9 1.0 CB A:LEU63 3.6 38.1 1.0 CE3 A:TRP67 3.8 36.0 1.0 C9 A:22O920 3.9 39.7 0.5 C14 A:22O920 3.9 39.7 0.5 N A:VAL64 3.9 37.8 1.0 CZ3 A:TRP67 4.1 36.4 1.0 C9 A:22O920 4.1 45.0 0.5 CA A:VAL64 4.2 37.8 1.0 C11 A:22O920 4.2 45.2 0.5 CD1 A:LEU63 4.2 37.7 1.0 BR1 A:22O920 4.3 39.8 0.5 C A:ARG60 4.3 35.0 1.0 C A:LEU63 4.3 37.9 1.0 CB A:VAL64 4.4 38.0 1.0 CB A:ARG60 4.4 35.5 1.0 CD A:ARG60 4.4 41.0 1.0 CA A:LEU63 4.5 37.9 1.0 CG A:LEU63 4.6 38.7 1.0 C10 A:22O920 4.7 45.1 0.5 CG A:PRO229 4.7 29.2 1.0 CA A:ARG60 4.8 35.1 1.0 O A:LEU63 4.9 38.2 1.0 CD2 A:TRP67 4.9 36.1 1.0 N A:LEU63 5.0 37.8 1.0

Bromine binding site 3 out of 3 in the Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Glycogen Phosphorylase Complexed with 3-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br998 b:71.1 occ:1.00 BR1 A:22O998 0.0 71.1 1.0 C13 A:22O998 1.9 67.1 1.0 O A:PHE285 2.6 52.8 1.0 C14 A:22O998 2.8 65.3 1.0 C12 A:22O998 2.9 65.9 1.0 C A:PHE285 3.3 53.1 1.0 O A:ALA383 3.5 43.4 1.0 CA A:PHE286 3.6 51.2 1.0 CB A:PHE286 3.8 50.8 1.0 N A:PHE286 3.8 52.2 1.0 C9 A:22O998 4.1 61.5 1.0 C11 A:22O998 4.2 66.9 1.0 CD2 A:PHE286 4.2 49.1 1.0 N A:PHE285 4.3 53.9 1.0 C A:ALA383 4.4 43.2 1.0 CA A:PHE285 4.5 53.7 1.0 CG A:PHE286 4.5 50.0 1.0 NE2 A:HIS341 4.5 28.7 1.0 CA A:ALA383 4.6 43.7 1.0 C10 A:22O998 4.6 65.7 1.0 CG A:GLU385 4.7 38.4 1.0 C A:PHE286 4.9 51.1 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