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Chlorine 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
Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 4v26

Go back to Chlorine Binding Sites List in 4v26
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1367

b:40.9
occ:1.00
 CL1 A:TF31367 0.0 40.9 1.0
C2 A:TF31367 1.7 46.2 1.0
C1 A:TF31367 2.6 45.6 1.0
O1 A:TF31367 2.7 40.2 1.0
C4 A:TF31367 2.7 47.3 1.0
CD A:PRO64 3.3 30.1 1.0
CG A:PRO64 3.5 30.2 1.0
ND2 A:ASN142 3.8 31.5 1.0
CD2 A:LEU63 3.9 21.8 1.0
C3 A:TF31367 3.9 48.8 1.0
CB A:ASN142 4.0 30.6 1.0
C7 A:TF31367 4.0 52.6 1.0
C6 A:TF31367 4.1 36.1 1.0
CG A:ASN142 4.1 32.2 1.0
C5 A:TF31367 4.5 46.2 1.0
C10 A:TF31367 4.5 33.3 1.0
N A:PRO64 4.6 30.7 1.0
C8 A:TF31367 4.8 33.7 1.0

Chlorine binding site 2 out of 2 in 4v26

Go back to Chlorine Binding Sites List in 4v26
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1370

b:34.1
occ:1.00
 CL A:7TJ1370 0.0 34.1 1.0
C4 A:7TJ1370 1.7 36.2 1.0
N1 A:7TJ1370 2.6 34.4 1.0
N2 A:7TJ1370 2.6 34.1 1.0
CB A:ARG250 3.7 29.6 1.0
CG A:ARG250 3.8 29.6 1.0
C1 A:7TJ1370 3.8 34.7 1.0
C3 A:7TJ1370 3.9 34.1 1.0
N A:ALA316 3.9 48.3 1.0
NH1 A:ARG250 4.0 34.9 1.0
CE A:LYS246 4.0 39.8 1.0
CB A:LEU315 4.0 50.6 1.0
C A:LEU315 4.2 60.6 1.0
CA A:ALA316 4.2 48.1 1.0
CG A:LYS246 4.2 29.4 1.0
OD1 A:ASN247 4.3 32.9 1.0
C2 A:7TJ1370 4.3 32.7 1.0
CD A:ARG250 4.4 32.5 1.0
CD A:LYS246 4.5 35.9 1.0
O A:LEU315 4.5 60.0 1.0
O A:LYS246 4.6 27.4 1.0
CA A:LEU315 4.6 60.8 1.0
NZ A:LYS246 4.7 49.6 1.0
CA A:ASN247 4.8 25.6 1.0
CB A:ALA316 4.8 51.7 1.0
CZ A:ARG250 4.9 32.6 1.0
C A:LYS246 4.9 26.6 1.0
C6 A:7TJ1370 5.0 28.9 1.0
O A:HOH2093 5.0 38.2 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: Sat Dec 12 11:16:50 2020

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