Fluorine in PDB 5owz: Glycogen Phosphorylase in Complex with KS172

All present enzymatic activity of Glycogen Phosphorylase in Complex with KS172:
2.4.1.1;

The structure of Glycogen Phosphorylase in Complex with KS172, PDB code: 5owz was solved by E.Kyriakis, G.A.Stravodimos, A.L.Kantsadi, D.S.M.Chatzileontiadou, D.D.Leonidas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.40 / 1.85
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.560, 128.560, 116.240, 90.00, 90.00, 90.00
R / Rfree (%)	13.2 / 16.3

The binding sites of Fluorine atom in the Glycogen Phosphorylase in Complex with KS172 (pdb code 5owz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Glycogen Phosphorylase in Complex with KS172, PDB code: 5owz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Glycogen Phosphorylase in Complex with KS172


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glycogen Phosphorylase in Complex with KS172 within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:36.1 occ:1.00 F13 A:B0Z903 0.0 36.1 1.0 C12 A:B0Z903 1.2 40.3 1.0 F14 A:B0Z903 2.0 34.8 1.0 F15 A:B0Z903 2.0 36.8 1.0 C9 A:B0Z903 2.3 26.3 1.0 C8 A:B0Z903 2.9 23.6 1.0 O A:HOH1252 3.0 36.1 1.0 O A:HOH1061 3.2 28.4 1.0 NH2 A:ARG292 3.2 22.7 1.0 C10 A:B0Z903 3.4 27.9 1.0 NE2 A:HIS341 3.6 23.3 1.0 CE1 A:HIS341 3.7 23.4 1.0 O A:HOH1136 3.8 31.4 1.0 CZ A:ARG292 3.9 23.0 1.0 O A:HOH1012 4.0 40.8 1.0 O A:PHE285 4.2 37.6 1.0 C7 A:B0Z903 4.2 27.8 1.0 O A:HOH1180 4.2 32.6 1.0 CD2 A:HIS341 4.3 24.2 1.0 ND1 A:HIS341 4.4 21.1 1.0 NH1 A:ARG292 4.4 23.7 1.0 O A:HOH1157 4.5 33.3 1.0 NE A:ARG292 4.6 21.9 1.0 C11 A:B0Z903 4.6 23.4 1.0 CG A:HIS341 4.7 19.4 1.0 O A:ASN282 4.7 36.2 1.0 O A:HOH1197 4.8 32.0 1.0 C6 A:B0Z903 4.9 25.0 1.0 OE2 A:GLU88 5.0 20.2 1.0

Fluorine binding site 2 out of 3 in the Glycogen Phosphorylase in Complex with KS172


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glycogen Phosphorylase in Complex with KS172 within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:34.8 occ:1.00 F14 A:B0Z903 0.0 34.8 1.0 C12 A:B0Z903 1.3 40.3 1.0 F13 A:B0Z903 2.0 36.1 1.0 F15 A:B0Z903 2.1 36.8 1.0 C9 A:B0Z903 2.3 26.3 1.0 O A:PHE285 2.8 37.6 1.0 C8 A:B0Z903 2.9 23.6 1.0 O A:HOH1012 3.0 40.8 1.0 O A:ASN282 3.3 36.2 1.0 C10 A:B0Z903 3.3 27.9 1.0 O A:HOH1252 3.6 36.1 1.0 CB A:ASN282 3.6 32.6 1.0 C A:ASN282 3.8 30.3 1.0 C A:PHE285 3.9 33.4 1.0 N A:PHE285 4.1 28.0 1.0 C7 A:B0Z903 4.2 27.8 1.0 CA A:ASN282 4.3 32.0 1.0 O A:HOH1180 4.4 32.6 1.0 C11 A:B0Z903 4.5 23.4 1.0 N A:ASP283 4.5 27.4 1.0 N A:ASN284 4.5 28.3 1.0 O A:HOH1061 4.5 28.4 1.0 CA A:PHE285 4.7 28.4 1.0 CG A:ASN282 4.7 38.5 1.0 CA A:ASP283 4.8 27.2 1.0 ND2 A:ASN282 4.8 36.5 1.0 N A:ASN282 4.8 23.8 1.0 C6 A:B0Z903 4.8 25.0 1.0 C A:ASP283 4.8 26.9 1.0 N A:PHE286 4.9 28.7 1.0 NH2 A:ARG292 5.0 22.7 1.0

Fluorine binding site 3 out of 3 in the Glycogen Phosphorylase in Complex with KS172


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Glycogen Phosphorylase in Complex with KS172 within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:36.8 occ:1.00 F15 A:B0Z903 0.0 36.8 1.0 C12 A:B0Z903 1.3 40.3 1.0 F13 A:B0Z903 2.0 36.1 1.0 F14 A:B0Z903 2.1 34.8 1.0 C9 A:B0Z903 2.3 26.3 1.0 C10 A:B0Z903 2.7 27.9 1.0 O A:ASN282 3.1 36.2 1.0 O A:HOH1157 3.1 33.3 1.0 O A:HOH1136 3.4 31.4 1.0 OE2 A:GLU88 3.5 20.2 1.0 C8 A:B0Z903 3.6 23.6 1.0 ND2 A:ASN133 3.9 17.9 1.0 NH2 A:ARG292 3.9 22.7 1.0 C11 A:B0Z903 4.1 23.4 1.0 C A:ASN282 4.1 30.3 1.0 O A:HOH1012 4.1 40.8 1.0 NH1 A:ARG292 4.2 23.7 1.0 CZ A:ARG292 4.3 23.0 1.0 O A:TYR280 4.4 19.3 1.0 CB A:ASN282 4.6 32.6 1.0 CE1 A:HIS341 4.7 23.4 1.0 CD A:GLU88 4.7 20.1 1.0 C7 A:B0Z903 4.7 27.8 1.0 N A:ASN282 4.7 23.8 1.0 CA A:ASN282 4.8 32.0 1.0 O A:PHE285 4.9 37.6 1.0 O A:HOH1252 4.9 36.1 1.0 C6 A:B0Z903 4.9 25.0 1.0 CG A:ASN133 4.9 20.9 1.0 O A:HOH1061 4.9 28.4 1.0

E.Kyriakis, T.G.A.Solovou, S.Kun, K.Czifrak, B.Szocs, L.Juhasz, E.Bokor, G.A.Stravodimos, A.L.Kantsadi, D.S.M.Chatzileontiadou, V.T.Skamnaki, L.Somsak, D.D.Leonidas. Probing the Beta-Pocket of the Active Site of Human Liver Glycogen Phosphorylase with 3-(C-Beta-D-Glucopyranosyl)-5-(4-Substituted-Phenyl)-1, 2, 4-Triazole Inhibitors. Bioorg. Chem. V. 77 485 2018.
ISSN: ISSN 1090-2120
PubMed: 29454281
DOI: 10.1016/J.BIOORG.2018.02.008