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Fluorine in PDB 4v25: 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: 4v25 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) 25.01 / 2.60
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 108.944, 108.944, 84.380, 90.00, 90.00, 120.00
R / Rfree (%) 19.834 / 25.619

Other elements in 4v25:

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) 1 atom
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 4v25). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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: 4v25:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4v25

Go back to Fluorine Binding Sites List in 4v25
Fluorine 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 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:F1369

b:79.2
occ:1.00
 F39 A:SZ61369 0.0 79.2 1.0
C36 A:SZ61369 1.3 78.7 1.0
F38 A:SZ61369 2.2 72.7 1.0
C35 A:SZ61369 2.3 72.8 1.0
N27 A:SZ61369 2.6 62.9 1.0
O37 A:SZ61369 3.4 84.2 1.0
O A:HOH2062 3.8 54.7 1.0
C26 A:SZ61369 4.0 57.2 1.0
C23 A:SZ61369 4.7 55.2 1.0
CA A:SER255 5.0 58.9 1.0

Fluorine binding site 2 out of 2 in 4v25

Go back to Fluorine Binding Sites List in 4v25
Fluorine 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 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:F1369

b:72.7
occ:1.00
 F38 A:SZ61369 0.0 72.7 1.0
C36 A:SZ61369 1.4 78.7 1.0
F39 A:SZ61369 2.2 79.2 1.0
C35 A:SZ61369 2.3 72.8 1.0
O37 A:SZ61369 2.5 84.2 1.0
N27 A:SZ61369 3.4 62.9 1.0
O A:HOH2062 3.5 54.7 1.0
C26 A:SZ61369 4.6 57.2 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: Sun Dec 13 12:13:49 2020

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