Fluorine in PDB 3mqf: Glycogen Phosphorylase Complexed with 4-Fluorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone

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

The structure of Glycogen Phosphorylase Complexed with 4-Fluorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone, PDB code: 3mqf 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)	29.40 / 1.95
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.897, 128.897, 116.305, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.8

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

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glycogen Phosphorylase Complexed with 4-Fluorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:F998 b:49.6 occ:1.00 F1 A:20X998 0.0 49.6 1.0 C12 A:20X998 1.3 49.2 1.0 C13 A:20X998 2.4 49.0 1.0 C11 A:20X998 2.4 48.4 1.0 O A:ASN282 3.3 40.3 1.0 NH2 A:ARG292 3.6 25.2 1.0 C14 A:20X998 3.6 47.9 1.0 CZ A:ARG292 3.7 25.3 1.0 NH1 A:ARG292 3.7 22.8 1.0 C10 A:20X998 3.7 47.4 1.0 O A:TYR280 3.8 23.7 1.0 CB A:TYR280 3.8 23.3 1.0 CB A:ASN282 3.9 37.9 1.0 O A:HOH1026 3.9 36.0 1.0 OD1 A:ASN282 4.0 43.2 1.0 N A:ASN282 4.1 34.0 1.0 C A:ASN282 4.1 39.4 1.0 C9 A:20X998 4.1 46.2 1.0 CA A:ASN282 4.2 37.8 1.0 C A:TYR280 4.3 24.5 1.0 NE A:ARG292 4.3 24.9 1.0 O A:HOH1027 4.4 37.4 1.0 CG A:ASN282 4.4 40.8 1.0 O A:HOH935 4.6 30.3 1.0 ND2 A:ASN133 4.7 21.1 1.0 CA A:TYR280 4.7 23.2 1.0 OE1 A:GLU88 4.8 23.2 1.0 O A:PHE285 4.8 44.6 1.0 CG A:TYR280 5.0 24.1 1.0

Fluorine binding site 2 out of 2 in the Glycogen Phosphorylase Complexed with 4-Fluorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glycogen Phosphorylase Complexed with 4-Fluorobenzaldehyde-4-(Beta-D- Glucopyranosyl)-Thiosemicarbazone within 5.0Å range: probe atom residue distance (Å) B Occ A:F920 b:30.6 occ:1.00 F1 A:20X920 0.0 30.6 1.0 C12 A:20X920 1.3 29.5 1.0 C11 A:20X920 2.4 28.3 1.0 C13 A:20X920 2.4 28.6 1.0 CG A:PRO229 3.2 21.1 1.0 CD1 A:LEU63 3.5 23.9 1.0 C10 A:20X920 3.6 27.7 1.0 C14 A:20X920 3.6 27.5 1.0 CD A:PRO229 3.7 19.5 1.0 CZ3 A:TRP67 4.0 24.7 1.0 CB A:ARG60 4.0 21.7 1.0 CB A:LEU63 4.0 23.5 1.0 CB A:PRO229 4.1 20.6 1.0 C9 A:20X920 4.1 27.0 1.0 O A:ARG60 4.2 20.8 1.0 CE3 A:TRP67 4.2 25.0 1.0 CG A:LEU63 4.4 24.2 1.0 CA A:ARG60 4.5 21.3 1.0 CG A:ARG60 4.6 22.3 1.0 O A:TRP189 4.6 24.8 1.0 CD A:ARG60 4.7 22.9 1.0 CE3 A:TRP189 4.7 23.0 1.0 C A:ARG60 4.8 21.1 1.0 CH2 A:TRP67 4.9 24.2 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