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Chlorine 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:

Fluorine (F) 2 atoms
Magnesium (Mg) 1 atom

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 4v25). 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: 4v25:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4v25

Go back to Chlorine Binding Sites List in 4v25
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:70.4
occ:1.00
 CL1 A:TF31367 0.0 70.4 1.0
C2 A:TF31367 1.7 69.7 1.0
O1 A:TF31367 2.5 73.6 1.0
C1 A:TF31367 2.5 72.5 1.0
C4 A:TF31367 2.8 74.7 1.0
CD A:PRO64 3.3 47.6 1.0
CG A:PRO64 3.5 54.2 1.0
CD2 A:LEU63 3.6 44.7 1.0
C3 A:TF31367 3.8 74.1 1.0
C6 A:TF31367 3.9 64.6 1.0
C7 A:TF31367 4.0 86.5 1.0
ND2 A:ASN142 4.1 57.0 1.0
CB A:ASN142 4.2 56.6 1.0
CG A:ASN142 4.3 59.6 1.0
C10 A:TF31367 4.4 54.8 1.0
C5 A:TF31367 4.4 74.8 1.0
C8 A:TF31367 4.6 54.2 1.0
N A:PRO64 4.6 46.9 1.0
CG A:LEU63 4.9 49.1 1.0
CA A:LEU63 4.9 55.0 1.0

Chlorine binding site 2 out of 2 in 4v25

Go back to Chlorine Binding Sites List in 4v25
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:Cl1369

b:56.4
occ:1.00
 CL7 A:SZ61369 0.0 56.4 1.0
C5 A:SZ61369 1.7 64.0 1.0
N4 A:SZ61369 2.6 61.2 1.0
N6 A:SZ61369 2.6 60.9 1.0
CD A:LYS246 3.5 55.8 1.0
CD A:ARG250 3.7 66.2 1.0
CD2 A:LEU315 3.7 89.0 1.0
C1 A:SZ61369 3.8 60.9 1.0
C3 A:SZ61369 3.9 60.4 1.0
CG A:LYS246 4.0 49.2 1.0
CB A:ARG250 4.0 66.6 1.0
CG A:ARG250 4.1 66.5 1.0
O A:LEU315 4.1 69.6 1.0
OD1 A:ASN247 4.2 50.8 1.0
C2 A:SZ61369 4.3 61.4 1.0
CA A:ALA316 4.4 90.8 1.0
CG A:LEU315 4.4 85.3 1.0
C A:LEU315 4.4 88.6 1.0
CE A:LYS246 4.5 64.4 1.0
N A:ALA316 4.5 91.7 1.0
O A:LYS246 4.6 46.1 1.0
NZ A:LYS246 4.6 69.1 1.0
NH1 A:ARG250 4.7 57.3 1.0
CB A:ALA316 4.8 91.9 1.0
NE A:ARG250 4.8 64.5 1.0
C A:LYS246 4.9 44.1 1.0
C9 A:SZ61369 4.9 53.5 1.0
CA A:ASN247 5.0 51.1 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: Fri Jul 26 02:38:37 2024

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