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Fluorine in PDB 2q8g: Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545

Enzymatic activity of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545

All present enzymatic activity of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545:
2.7.11.2;

Protein crystallography data

The structure of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545, PDB code: 2q8g was solved by M.Kato, J.Li, J.L.Chuang, D.T.Chuang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.90
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 96.979, 96.979, 111.352, 90.00, 90.00, 90.00
R / Rfree (%) 21.2 / 24.9

Other elements in 2q8g:

The structure of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545 also contains other interesting chemical elements:

Potassium (K) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545 (pdb code 2q8g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545, PDB code: 2q8g:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2q8g

Go back to Fluorine Binding Sites List in 2q8g
Fluorine binding site 1 out of 3 in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F438

b:26.5
occ:1.00
F29 A:AZX438 0.0 26.5 1.0
C27 A:AZX438 1.3 26.2 1.0
F30 A:AZX438 2.2 27.9 1.0
F31 A:AZX438 2.2 27.0 1.0
C24 A:AZX438 2.3 26.0 1.0
O25 A:AZX438 2.6 25.2 1.0
C26 A:AZX438 2.9 23.3 1.0
O A:LEU194 3.2 22.7 1.0
CD1 A:LEU79 3.5 22.7 1.0
C23 A:AZX438 3.6 23.3 1.0
CD2 A:LEU79 3.6 22.3 1.0
CA A:LEU194 3.7 22.6 1.0
C A:LEU194 3.8 22.9 1.0
CB A:LEU194 3.9 22.5 1.0
CB A:GLN197 3.9 25.1 1.0
CG A:LEU79 3.9 24.1 1.0
N A:HIS198 4.0 24.7 1.0
CB A:HIS198 4.1 24.5 1.0
OG A:SER75 4.2 26.3 1.0
O28 A:AZX438 4.2 22.8 1.0
CD2 A:LEU194 4.4 21.3 1.0
N22 A:AZX438 4.4 26.9 1.0
CA A:HIS198 4.5 24.9 1.0
CG A:LEU194 4.7 21.9 1.0
C A:GLN197 4.7 24.8 1.0
CA A:GLN197 4.8 25.7 1.0
CG A:GLN197 4.9 27.6 1.0

Fluorine binding site 2 out of 3 in 2q8g

Go back to Fluorine Binding Sites List in 2q8g
Fluorine binding site 2 out of 3 in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F438

b:27.9
occ:1.00
F30 A:AZX438 0.0 27.9 1.0
C27 A:AZX438 1.3 26.2 1.0
F31 A:AZX438 2.1 27.0 1.0
F29 A:AZX438 2.2 26.5 1.0
C24 A:AZX438 2.4 26.0 1.0
O28 A:AZX438 3.0 22.8 1.0
C23 A:AZX438 3.0 23.3 1.0
CB A:GLN197 3.0 25.1 1.0
C26 A:AZX438 3.0 23.3 1.0
CE1 A:PHE62 3.2 24.9 1.0
CG A:GLN197 3.3 27.6 1.0
CD1 A:PHE62 3.4 26.1 1.0
O25 A:AZX438 3.6 25.2 1.0
O A:HOH572 3.8 24.7 1.0
N22 A:AZX438 4.1 26.9 1.0
CA A:LEU194 4.2 22.6 1.0
CD2 A:LEU194 4.2 21.3 1.0
O A:LEU194 4.2 22.7 1.0
CA A:GLN197 4.4 25.7 1.0
CZ A:PHE62 4.6 23.4 1.0
O A:MET193 4.6 24.5 1.0
CD A:GLN197 4.7 29.0 1.0
N A:HIS198 4.7 24.7 1.0
C A:LEU194 4.7 22.9 1.0
CB A:LEU194 4.7 22.5 1.0
CG A:PHE62 4.8 23.9 1.0
C A:GLN197 4.8 24.8 1.0
NE2 A:GLN197 4.9 27.2 1.0
CD1 A:LEU57 5.0 27.1 1.0

Fluorine binding site 3 out of 3 in 2q8g

Go back to Fluorine Binding Sites List in 2q8g
Fluorine binding site 3 out of 3 in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Glucose-Lowering Drug AZD7545 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F438

b:27.0
occ:1.00
F31 A:AZX438 0.0 27.0 1.0
C27 A:AZX438 1.3 26.2 1.0
F30 A:AZX438 2.1 27.9 1.0
F29 A:AZX438 2.2 26.5 1.0
C24 A:AZX438 2.3 26.0 1.0
C23 A:AZX438 2.7 23.3 1.0
O25 A:AZX438 2.7 25.2 1.0
N22 A:AZX438 3.2 26.9 1.0
O28 A:AZX438 3.3 22.8 1.0
CD2 A:LEU194 3.7 21.3 1.0
C26 A:AZX438 3.7 23.3 1.0
CE2 A:PHE78 3.7 21.1 1.0
CE1 A:PHE62 3.8 24.9 1.0
CD1 A:LEU57 3.9 27.1 1.0
CD2 A:PHE78 3.9 24.4 1.0
CD2 A:LEU79 3.9 22.3 1.0
C18 A:AZX438 4.1 30.0 1.0
CD1 A:PHE62 4.3 26.1 1.0
CB A:LEU194 4.5 22.5 1.0
CG A:LEU194 4.5 21.9 1.0
CG A:LEU79 4.6 24.1 1.0
C17 A:AZX438 4.6 31.8 1.0
CA A:LEU194 4.6 22.6 1.0
CD1 A:LEU194 4.8 22.6 1.0
CZ A:PHE78 4.9 22.0 1.0
CD1 A:LEU79 4.9 22.7 1.0
CZ A:PHE62 4.9 23.4 1.0

Reference:

M.Kato, J.Li, J.L.Chuang, D.T.Chuang. Distinct Structural Mechanisms For Inhibition of Pyruvate Dehydrogenase Kinase Isoforms By AZD7545, Dichloroacetate, and Radicicol. Structure V. 15 992 2007.
ISSN: ISSN 0969-2126
PubMed: 17683942
DOI: 10.1016/J.STR.2007.07.001
Page generated: Sun Dec 13 11:39:21 2020

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