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Magnesium in PDB 4v26: Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells

Enzymatic activity of Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells

All present enzymatic activity of Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells:
2.7.11.2;

Protein crystallography data

The structure of Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells, PDB code: 4v26 was solved by J.D.Moore, A.Staniszewska, T.Shaw, J.D'alessandro, B.Davis, A.Surgenor, L.Baker, N.Matassova, J.Murray, A.Macias, P.Brough, M.Wood, P.C.Mahon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.46 / 2.49
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 108.838, 108.838, 84.401, 90.00, 90.00, 120.00
R / Rfree (%) 17.973 / 23.729

Other elements in 4v26:

The structure of Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells (pdb code 4v26). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells, PDB code: 4v26:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4v26

Go back to Magnesium Binding Sites List in 4v26
Magnesium binding site 1 out of 2 in the Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1368

b:37.0
occ:1.00
 O A:HOH2098 3.2 24.9 1.0
N A:LEU338 3.3 19.6 1.0
O A:LEU338 3.5 17.3 1.0
CA A:GLN337 3.9 22.4 1.0
CE2 A:PHE296 4.1 22.0 1.0
C A:GLN337 4.1 20.6 1.0
CB A:GLN337 4.2 23.3 1.0
CG A:GLN337 4.2 26.4 1.0
CA A:LEU338 4.2 19.0 1.0
C A:LEU338 4.3 18.6 1.0
CB A:LEU338 4.4 17.0 1.0
CD2 A:PHE296 4.6 22.7 1.0
CG2 A:ILE292 4.7 44.2 1.0
NH2 A:ARG326 4.8 29.5 1.0
O A:HOH2103 4.9 38.5 1.0
O A:LEU336 4.9 19.8 1.0
CZ A:PHE296 4.9 22.6 1.0

Magnesium binding site 2 out of 2 in 4v26

Go back to Magnesium Binding Sites List in 4v26
Magnesium binding site 2 out of 2 in the Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1369

b:42.1
occ:1.00
 OG A:SER41 3.5 35.4 1.0
CG A:PHE31 4.0 49.2 1.0
CB A:PHE31 4.1 49.4 1.0
CD2 A:PHE31 4.1 52.7 1.0
CB A:GLN163 4.3 29.1 1.0
CB A:SER41 4.4 38.6 1.0
CD1 A:PHE31 4.4 50.9 1.0
CD1 A:LEU45 4.5 29.2 1.0
O A:LEU160 4.5 26.1 1.0
O A:HOH2007 4.6 30.2 1.0
CE2 A:PHE31 4.7 53.0 1.0
CD2 A:LEU45 4.7 27.4 1.0
CG A:LEU45 4.7 30.5 1.0
N A:HIS164 4.8 33.0 1.0
CA A:SER41 4.9 42.2 1.0
CE1 A:PHE31 5.0 50.1 1.0

Reference:

J.D.Moore, A.Staniszewska, T.Shaw, J.D'alessandro, B.Davis, A.Surgenor, L.Baker, N.Matassova, J.Murray, A.Macias, P.Brough, M.Wood, P.C.Mahon. Ver-246608, A Novel Pan-Isoform Atp Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells. Oncotarget 2014.
ISSN: ESSN 1949-2553
PubMed: 25404640
Page generated: Tue Aug 20 05:05:59 2024

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