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Ruthenium in PDB 3cst: Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2

Enzymatic activity of Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2

All present enzymatic activity of Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2:
2.7.1.153;

Protein crystallography data

The structure of Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2, PDB code: 3cst was solved by P.Xie, R.Marmorstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 3.20
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 145.114, 68.318, 107.029, 90.00, 95.14, 90.00
R / Rfree (%) 26.4 / 30.5

Other elements in 3cst:

The structure of Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2 also contains other interesting chemical elements:

Fluorine (F) 1 atom

Ruthenium Binding Sites:

The binding sites of Ruthenium atom in the Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2 (pdb code 3cst). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total only one binding site of Ruthenium was determined in the Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2, PDB code: 3cst:

Ruthenium binding site 1 out of 1 in 3cst

Go back to Ruthenium Binding Sites List in 3cst
Ruthenium binding site 1 out of 1 in the Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Crystal Structure of PI3K P110GAMMA Catalytical Domain in Complex with Organoruthenium Inhibitor E5E2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ru1

b:0.7
occ:1.00
RU A:E521 0.0 0.7 1.0
C27 A:E521 1.9 0.2 1.0
N20 A:E521 2.0 0.7 1.0
C33 A:E521 2.0 0.2 1.0
N21 A:E521 2.0 0.7 1.0
C31 A:E521 2.0 0.5 1.0
C32 A:E521 2.0 0.0 1.0
C29 A:E521 2.0 0.1 1.0
C30 A:E521 2.0 1.0 1.0
C10 A:E521 2.8 0.8 1.0
C8 A:E521 2.8 0.1 1.0
C15 A:E521 3.0 0.1 1.0
O28 A:E521 3.1 0.6 1.0
C34 A:E521 3.2 0.5 1.0
C4 A:E521 3.2 0.2 1.0
O40 A:E521 3.8 0.7 1.0
N39 A:E521 3.9 0.8 1.0
C3 A:E521 3.9 0.4 1.0
NZ A:LYS890 4.1 0.7 1.0
C9 A:E521 4.1 0.7 1.0
C5 A:E521 4.3 0.8 1.0
C11 A:E521 4.3 0.8 1.0
C16 A:E521 4.3 1.0 1.0
CZ3 A:TRP812 4.5 76.2 1.0
CD A:LYS890 4.8 0.3 1.0
SD A:MET804 4.8 96.0 1.0
C17 A:E521 4.8 0.8 1.0

Reference:

P.Xie, D.S.Williams, G.E.Atilla-Gokcumen, L.Milk, M.Xiao, K.S.Smalley, M.Herlyn, E.Meggers, R.Marmorstein. Structure-Based Design of An Organoruthenium Phosphatidyl-Inositol-3-Kinase Inhibitor Reveals A Switch Governing Lipid Kinase Potency and Selectivity. Acs Chem.Biol. V. 3 305 2008.
ISSN: ISSN 1554-8929
PubMed: 18484710
DOI: 10.1021/CB800039Y
Page generated: Mon Jan 25 16:02:18 2021

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