Chlorine 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:

Ruthenium

(Ru)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl421 b:46.1 occ:1.00 CL16 A:OS1421 0.0 46.1 1.0 RU15 A:OS1421 2.4 43.2 1.0 C17 A:OS1421 3.0 29.1 1.0 N27 A:OS1421 3.1 40.1 1.0 N24 A:OS1421 3.1 27.2 1.0 N19 A:OS1421 3.2 38.7 1.0 C20 A:OS1421 3.3 37.3 1.0 C28 A:OS1421 3.6 43.6 1.0 O18 A:OS1421 3.8 52.0 1.0 C26 A:OS1421 3.9 37.9 1.0 C25 A:OS1421 4.2 5.2 1.0 CG2 A:THR138 4.3 40.8 1.0 N14 A:OS1421 4.4 34.1 1.0 C9 A:OS1421 4.5 39.4 1.0 C29 A:OS1421 4.7 54.1 1.0 C21 A:OS1421 4.7 42.3 1.0 C10 A:OS1421 4.9 51.7 1.0 C31 A:OS1421 4.9 57.9 1.0 O A:GLN185 5.0 34.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl421 b:47.8 occ:1.00 CL16 B:OS1421 0.0 47.8 1.0 RU15 B:OS1421 2.4 52.5 1.0 N24 B:OS1421 2.8 19.9 1.0 N27 B:OS1421 3.0 43.0 1.0 N19 B:OS1421 3.1 46.4 1.0 C17 B:OS1421 3.2 51.2 1.0 C20 B:OS1421 3.3 59.1 1.0 C26 B:OS1421 3.7 68.6 1.0 C28 B:OS1421 3.7 61.4 1.0 C25 B:OS1421 3.8 41.3 1.0 O18 B:OS1421 4.1 89.1 1.0 N14 B:OS1421 4.4 37.7 1.0 C9 B:OS1421 4.4 23.2 1.0 CG2 B:THR138 4.5 40.0 1.0 C31 B:OS1421 4.7 71.7 1.0 C21 B:OS1421 4.8 64.2 1.0 C29 B:OS1421 4.8 76.7 1.0 C10 B:OS1421 4.9 40.1 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