Fluorine in PDB 3l7c: Crystal Structure of Glycogen Phosphorylase DK4 Complex

All present enzymatic activity of Crystal Structure of Glycogen Phosphorylase DK4 Complex:
2.4.1.1;

The structure of Crystal Structure of Glycogen Phosphorylase DK4 Complex, PDB code: 3l7c was solved by V.G.Tsirkone, C.Lamprakis, J.M.Hayes, V.Skamnaki, C.Drakou, S.E.Zographos, D.D.Leonidas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.93
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	129.096, 129.096, 116.495, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of Glycogen Phosphorylase DK4 Complex (pdb code 3l7c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Glycogen Phosphorylase DK4 Complex, PDB code: 3l7c:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Glycogen Phosphorylase DK4 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Glycogen Phosphorylase DK4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F843 b:27.8 occ:1.00 F3 A:DK4843 0.0 27.8 1.0 C3 A:DK4843 1.4 32.0 1.0 C2 A:DK4843 2.4 33.6 1.0 C4 A:DK4843 2.4 31.5 1.0 N A:SER674 2.9 17.6 1.0 O2 A:DK4843 2.9 33.5 1.0 O4 A:DK4843 3.0 29.7 1.0 OE1 A:GLU672 3.1 22.8 1.0 N A:GLY675 3.1 17.0 1.0 N A:ALA673 3.2 18.6 1.0 O A:HOH1130 3.5 30.1 1.0 CB A:ALA673 3.6 18.6 1.0 CA A:ALA673 3.7 18.5 1.0 CG A:GLU672 3.7 20.9 1.0 C1 A:DK4843 3.8 34.9 1.0 C A:ALA673 3.8 18.6 1.0 CD A:GLU672 3.8 21.2 1.0 C5 A:DK4843 3.8 32.6 1.0 CA A:SER674 3.8 17.5 1.0 C A:SER674 3.8 17.5 1.0 C A:GLU672 3.9 19.1 1.0 CA A:GLY675 4.0 17.4 1.0 O5 A:DK4843 4.1 32.8 1.0 O A:HOH1124 4.1 48.5 1.0 CB A:SER674 4.3 16.9 1.0 CA A:GLU672 4.3 19.3 1.0 O A:HIS377 4.4 19.2 1.0 O A:HOH967 4.6 18.3 1.0 CB A:GLU672 4.6 19.2 1.0 O A:GLU672 4.6 19.0 1.0 O6 A:DK4843 4.8 32.6 1.0 O A:SER674 4.9 18.1 1.0 C6 A:DK4843 4.9 31.6 1.0 OE2 A:GLU672 4.9 21.5 1.0 N1 A:DK4843 4.9 35.5 1.0 O A:ALA673 5.0 18.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Glycogen Phosphorylase DK4 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Glycogen Phosphorylase DK4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F843 b:36.1 occ:1.00 F8 A:DK4843 0.0 36.1 1.0 C8 A:DK4843 1.3 36.3 1.0 C7 A:DK4843 2.4 35.5 1.0 C9 A:DK4843 2.4 36.3 1.0 O9 A:DK4843 2.7 36.5 1.0 CG2 A:THR378 3.1 23.0 1.0 O A:HOH1138 3.2 37.3 1.0 OD1 A:ASN284 3.3 34.1 1.0 CB A:THR378 3.5 22.0 1.0 OD2 A:ASP339 3.6 16.9 0.5 N1 A:DK4843 3.6 35.5 1.0 N2 A:DK4843 3.7 36.2 1.0 CG A:ASN284 3.8 30.0 1.0 CB A:HIS377 3.9 19.8 1.0 O A:HIS377 4.1 19.2 1.0 ND2 A:ASN284 4.1 33.2 1.0 C A:HIS377 4.1 19.9 1.0 C10 A:DK4843 4.1 36.0 1.0 CA A:ASN284 4.3 27.3 1.0 N A:THR378 4.4 20.6 1.0 OG1 A:THR378 4.5 24.1 1.0 OD1 A:ASP339 4.5 18.7 0.5 CA A:THR378 4.6 22.0 1.0 CB A:ASN284 4.6 28.0 1.0 CB A:ALA383 4.6 24.1 1.0 CA A:HIS377 4.6 19.3 1.0 CD1 A:LEU136 4.7 22.0 1.0 N A:ASN284 4.7 26.7 1.0 CG A:ASP339 4.8 17.3 0.5 OD2 A:ASP339 4.8 19.5 0.5 CG A:ASP339 4.9 18.5 0.5 C1 A:DK4843 4.9 34.9 1.0

V.G.Tsirkone, E.Tsoukala, C.Lamprakis, S.Manta, J.M.Hayes, V.T.Skamnaki, C.Drakou, S.E.Zographos, D.Komiotis, D.D.Leonidas. 1-(3-Deoxy-3-Fluoro-Beta-D-Glucopyranosyl) Pyrimidine Derivatives As Inhibitors of Glycogen Phosphorylase B: Kinetic, Crystallographic and Modelling Studies. Bioorg.Med.Chem. V. 18 3413 2010.
ISSN: ISSN 0968-0896
PubMed: 20430629
DOI: 10.1016/J.BMC.2010.04.004