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Fluorine 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:

Magnesium (Mg) 2 atoms
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4v26

Go back to Fluorine Binding Sites List in 4v26
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F1370

b:42.6
occ:1.00
 F1 A:7TJ1370 0.0 42.6 1.0
C28 A:7TJ1370 1.3 51.2 1.0
F2 A:7TJ1370 2.0 58.1 1.0
F3 A:7TJ1370 2.0 42.6 1.0
C27 A:7TJ1370 2.4 49.0 1.0
N4 A:7TJ1370 3.0 36.9 1.0
O4 A:7TJ1370 3.3 55.1 1.0
C21 A:7TJ1370 4.4 32.4 1.0
C18 A:7TJ1370 5.0 28.8 1.0

Fluorine binding site 2 out of 3 in 4v26

Go back to Fluorine Binding Sites List in 4v26
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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:F1370

b:58.1
occ:1.00
 F2 A:7TJ1370 0.0 58.1 1.0
C28 A:7TJ1370 1.2 51.2 1.0
F3 A:7TJ1370 2.0 42.6 1.0
F1 A:7TJ1370 2.0 42.6 1.0
C27 A:7TJ1370 2.3 49.0 1.0
N4 A:7TJ1370 2.9 36.9 1.0
O4 A:7TJ1370 3.1 55.1 1.0
O A:GLU254 3.7 38.7 1.0
C21 A:7TJ1370 4.2 32.4 1.0
CA A:SER255 4.3 32.4 1.0
C A:GLU254 4.4 32.0 1.0
O A:HOH2070 4.7 49.1 1.0
N A:SER255 4.8 32.2 1.0
CB A:SER255 4.8 27.1 1.0

Fluorine binding site 3 out of 3 in 4v26

Go back to Fluorine Binding Sites List in 4v26
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F1370

b:42.6
occ:1.00
 F3 A:7TJ1370 0.0 42.6 1.0
C28 A:7TJ1370 1.2 51.2 1.0
F2 A:7TJ1370 2.0 58.1 1.0
F1 A:7TJ1370 2.0 42.6 1.0
C27 A:7TJ1370 2.1 49.0 1.0
O4 A:7TJ1370 2.2 55.1 1.0
N4 A:7TJ1370 3.3 36.9 1.0
C21 A:7TJ1370 4.5 32.4 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: Thu Aug 1 06:17:30 2024

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