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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 3pup:

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

Ruthenium Binding Sites:

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 3pup

Go back to Ruthenium Binding Sites List in 3pup
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 3pup

Go back to Ruthenium Binding Sites List in 3pup
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

Reference:

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
Page generated: Mon Jan 25 16:02:22 2021

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