Bromine in PDB 3mt7: Glycogen Phosphorylase Complexed with 4-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone

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

The structure of Glycogen Phosphorylase Complexed with 4-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone, PDB code: 3mt7 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)	33.98 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.190, 128.190, 115.920, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.9

The binding sites of Bromine atom in the Glycogen Phosphorylase Complexed with 4-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone (pdb code 3mt7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Glycogen Phosphorylase Complexed with 4-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone, PDB code: 3mt7:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Glycogen Phosphorylase Complexed with 4-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 4-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br920 b:37.6 occ:1.00 BR1 A:16O920 0.0 37.6 1.0 C12 A:16O920 1.9 32.4 1.0 C11 A:16O920 2.8 30.1 1.0 C13 A:16O920 2.8 30.9 1.0 CG A:PRO229 3.5 19.3 1.0 CD1 A:LEU63 3.7 25.1 1.0 CZ3 A:TRP67 3.8 22.6 1.0 CD A:PRO229 3.9 18.3 1.0 CB A:ARG60 4.0 20.2 1.0 CE3 A:TRP67 4.1 22.9 1.0 CB A:LEU63 4.1 24.1 1.0 C10 A:16O920 4.1 29.5 1.0 O A:ARG60 4.1 20.5 1.0 C14 A:16O920 4.1 29.2 1.0 CB A:PRO229 4.2 18.7 1.0 CG A:ARG60 4.5 21.3 1.0 CA A:ARG60 4.5 20.2 1.0 CD A:ARG60 4.6 21.9 1.0 CG A:LEU63 4.6 24.9 1.0 C9 A:16O920 4.6 29.4 1.0 C A:ARG60 4.7 20.1 1.0 CE3 A:TRP189 4.8 21.0 1.0 CH2 A:TRP67 4.8 22.0 1.0 O A:TRP189 5.0 23.6 1.0

Bromine binding site 2 out of 2 in the Glycogen Phosphorylase Complexed with 4-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 4-Bromobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br998 b:46.1 occ:1.00 BR1 A:16O998 0.0 46.1 1.0 C12 A:16O998 1.9 42.5 1.0 C13 A:16O998 2.8 41.3 1.0 C11 A:16O998 2.9 41.2 1.0 OD1 A:ASN282 3.4 36.2 1.0 O A:ASN282 3.5 32.7 1.0 CB A:TYR280 3.6 20.7 1.0 O A:TYR280 3.7 20.7 1.0 CG A:ASN282 3.7 33.6 1.0 ND2 A:ASN282 3.8 35.3 1.0 CZ A:ARG292 3.8 24.0 1.0 NH1 A:ARG292 3.9 22.0 1.0 NH2 A:ARG292 3.9 24.3 1.0 C A:ASN282 4.0 32.0 1.0 C A:TYR280 4.0 21.5 1.0 N A:ASN282 4.1 28.8 1.0 C14 A:16O998 4.1 39.8 1.0 C10 A:16O998 4.2 39.7 1.0 NE A:ARG292 4.4 23.4 1.0 O A:HOH864 4.4 32.9 1.0 CA A:ASN282 4.4 31.1 1.0 CA A:TYR280 4.4 20.5 1.0 O A:HOH859 4.5 30.8 1.0 O A:HOH865 4.6 31.6 1.0 C9 A:16O998 4.7 38.2 1.0 CB A:ASN282 4.7 31.6 1.0 CG A:TYR280 4.7 21.3 1.0 N A:ASP283 4.7 32.9 1.0 N A:PRO281 4.8 22.7 1.0 ND2 A:ASN133 4.8 17.7 1.0 O A:HOH863 4.8 48.1 1.0 C A:PRO281 4.9 26.4 1.0 CD A:ARG292 5.0 22.4 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