Ruthenium in PDB 3pup: Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1)

All present enzymatic activity of Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1):
2.7.11.26;

The structure of Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1), PDB code: 3pup was solved by P.Filippakopoulos, K.Kraling, L.O.Essen, E.Meggers, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.33 / 2.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.320, 84.300, 178.120, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.9

The structure of Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Ruthenium atom in the Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1) (pdb code 3pup). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total 2 binding sites of Ruthenium where determined in the Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1), PDB code: 3pup:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 in the Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1)


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ru421 b:43.2 occ:1.00 RU15 A:OS1421 0.0 43.2 1.0 C17 A:OS1421 1.8 29.1 1.0 N14 A:OS1421 2.0 34.1 1.0 N27 A:OS1421 2.1 40.1 1.0 N19 A:OS1421 2.1 38.7 1.0 N24 A:OS1421 2.1 27.2 1.0 CL16 A:OS1421 2.4 46.1 1.0 C10 A:OS1421 2.7 51.7 1.0 C26 A:OS1421 2.8 37.9 1.0 C9 A:OS1421 2.8 39.4 1.0 C25 A:OS1421 2.9 5.2 1.0 O18 A:OS1421 2.9 52.0 1.0 C28 A:OS1421 3.1 43.6 1.0 C20 A:OS1421 3.2 37.3 1.0 C13 A:OS1421 3.2 52.5 1.0 C32 A:OS1421 3.9 56.9 1.0 C11 A:OS1421 4.0 66.8 1.0 C31 A:OS1421 4.1 57.9 1.0 C8 A:OS1421 4.2 50.5 1.0 C12 A:OS1421 4.3 64.3 1.0 C29 A:OS1421 4.4 54.1 1.0 C21 A:OS1421 4.5 42.3 1.0 C30 A:OS1421 4.8 44.9 1.0 C23 A:OS1421 4.9 43.2 1.0 CG2 A:ILE62 4.9 58.5 1.0

Ruthenium binding site 2 out of 2 in the Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1)


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 2 of Structure of Glycogen Synthase Kinase 3 Beta (GSK3B) in Complex with A Ruthenium Octasporine Ligand (OS1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ru421 b:52.5 occ:1.00 RU15 B:OS1421 0.0 52.5 1.0 C17 B:OS1421 1.8 51.2 1.0 N27 B:OS1421 2.0 43.0 1.0 N14 B:OS1421 2.0 37.7 1.0 N19 B:OS1421 2.1 46.4 1.0 N24 B:OS1421 2.1 19.9 1.0 CL16 B:OS1421 2.4 47.8 1.0 C25 B:OS1421 2.7 41.3 1.0 C10 B:OS1421 2.7 40.1 1.0 C26 B:OS1421 2.7 68.6 1.0 C9 B:OS1421 2.8 23.2 1.0 O18 B:OS1421 2.9 89.1 1.0 C28 B:OS1421 3.2 61.4 1.0 C20 B:OS1421 3.2 59.1 1.0 C13 B:OS1421 3.2 36.3 1.0 C32 B:OS1421 3.9 47.6 1.0 C11 B:OS1421 4.0 56.9 1.0 C31 B:OS1421 4.1 71.7 1.0 C8 B:OS1421 4.2 47.1 1.0 C12 B:OS1421 4.3 55.5 1.0 C29 B:OS1421 4.4 76.7 1.0 C21 B:OS1421 4.5 64.2 1.0 C30 B:OS1421 4.8 53.7 1.0 CG2 B:ILE62 4.9 59.5 1.0 C23 B:OS1421 4.9 36.4 1.0

L.Feng, Y.Geisselbrecht, S.Blanck, A.Wilbuer, G.E.Atilla-Gokcumen, P.Filippakopoulos, K.Kraling, M.A.Celik, K.Harms, J.Maksimoska, R.Marmorstein, G.Frenking, S.Knapp, L.O.Essen, E.Meggers. Structurally Sophisticated Octahedral Metal Complexes As Highly Selective Protein Kinase Inhibitors. J.Am.Chem.Soc. V. 133 5976 2011.
ISSN: ISSN 0002-7863
PubMed: 21446733
DOI: 10.1021/JA1112996