Fluorine in PDB 2jld: Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3

All present enzymatic activity of Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3:
2.7.11.26;

The structure of Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3, PDB code: 2jld was solved by G.E.Atilla-Gokcumen, N.Pagano, C.Streu, J.Maksimoska, P.Filippakopoulos, S.Knapp, E.Meggers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	88.74 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.041, 86.114, 177.398, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 22.7

The structure of Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 also contains other interesting chemical elements:

Ruthenium

(Ru)

2 atoms

The binding sites of Fluorine atom in the Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 (pdb code 2jld). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3, PDB code: 2jld:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1385 b:39.3 occ:1.00 F5 A:AG11385 0.0 39.3 1.0 C37 A:AG11385 1.4 32.1 1.0 C36 A:AG11385 2.4 27.9 1.0 C38 A:AG11385 2.4 34.0 1.0 CG A:ASP200 3.1 36.0 1.0 NZ A:LYS85 3.1 27.9 1.0 OD1 A:ASP200 3.2 30.9 1.0 CB A:ASP200 3.2 23.4 1.0 CD A:LYS85 3.5 21.4 1.0 CE A:LYS85 3.6 37.0 1.0 OD2 A:ASP200 3.6 28.6 1.0 C34 A:AG11385 3.6 45.5 1.0 N21 A:AG11385 3.6 36.9 1.0 CA A:ASP200 3.6 20.8 1.0 CB A:PHE67 3.8 28.0 1.0 C40 A:AG11385 4.0 37.1 1.0 O A:HOH2085 4.2 30.8 1.0 CG A:PHE67 4.2 28.8 1.0 CD1 A:PHE67 4.2 31.5 1.0 N A:ASP200 4.3 16.3 1.0 CG2 A:VAL70 4.3 14.7 1.0 CG A:LYS85 4.3 15.3 1.0 O A:HOH2035 4.5 37.4 1.0 C33 A:AG11385 4.9 42.6 1.0 C A:ASP200 4.9 18.3 1.0 O A:PHE67 5.0 33.0 1.0

Fluorine binding site 2 out of 2 in the Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1385 b:37.4 occ:1.00 F5 B:AG11385 0.0 37.4 1.0 C37 B:AG11385 1.4 39.7 1.0 C36 B:AG11385 2.3 37.5 1.0 C38 B:AG11385 2.4 38.0 1.0 NZ B:LYS85 3.1 30.7 1.0 CG B:ASP200 3.3 33.8 1.0 CB B:ASP200 3.4 23.8 1.0 OD1 B:ASP200 3.4 29.9 1.0 CD B:LYS85 3.4 19.4 1.0 CE B:LYS85 3.6 37.0 1.0 C34 B:AG11385 3.6 46.9 1.0 CA B:ASP200 3.6 20.4 1.0 N21 B:AG11385 3.6 34.2 1.0 OD2 B:ASP200 3.7 30.4 1.0 CB B:PHE67 4.0 33.6 1.0 C40 B:AG11385 4.0 37.1 1.0 O B:HOH2041 4.1 32.0 1.0 N B:ASP200 4.2 11.9 1.0 CD1 B:PHE67 4.2 23.8 1.0 CG B:PHE67 4.2 29.7 1.0 CG2 B:VAL70 4.3 14.5 1.0 CG B:LYS85 4.4 21.1 1.0 O B:HOH2039 4.6 33.3 1.0 C33 B:AG11385 4.9 35.2 1.0 C B:ASP200 4.9 15.6 1.0 O B:PHE67 4.9 34.5 1.0 OE2 B:GLU97 5.0 34.7 1.0

G.E.Atilla-Gokcumen, N.Pagano, C.Streu, J.Maksimoska, P.Filippakopoulos, S.Knapp, E.Meggers. Extremely Tight Binding of A Ruthenium Complex to Glycogen Synthase Kinase 3. Chembiochem V. 9 2933 2008.
ISSN: ISSN 1439-4227
PubMed: 19035373
DOI: 10.1002/CBIC.200800489