Atomistry » Fluorine » PDB 4uwg-4whq » 4v26
Atomistry »
  Fluorine »
    PDB 4uwg-4whq »
      4v26 »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy