Fluorine in PDB 8f5j: Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors

Enzymatic activity of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors

All present enzymatic activity of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors:
2.7.11.4;

Protein crystallography data

The structure of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors, PDB code: 8f5j was solved by S.Liu, R.Roth Flach, E.Bollinger, K.Filipski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 114.55 / 2.55
Space group P 64 2 2
Cell size a, b, c (Å), α, β, γ (°) 132.27, 132.27, 121.7, 90, 90, 120
R / Rfree (%) 23.1 / 27

Other elements in 8f5j:

The structure of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors (pdb code 8f5j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors, PDB code: 8f5j:

Fluorine binding site 1 out of 1 in 8f5j

Go back to Fluorine Binding Sites List in 8f5j
Fluorine binding site 1 out of 1 in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:83.4
occ:1.00
 F12 A:XER404 0.0 83.4 1.0
C11 A:XER404 1.3 82.7 1.0
C1 A:XER404 2.4 82.3 1.0
S10 A:XER404 2.6 82.3 1.0
HC1 A:XER404 2.8 68.3 0.0
CD1 A:LEU68 3.4 72.4 1.0
C2 A:XER404 3.6 82.2 1.0
CD1 A:LEU128 3.6 73.9 1.0
C3 A:XER404 3.7 82.5 1.0
CA A:VAL125 3.8 77.7 1.0
CG2 A:VAL125 3.9 78.0 1.0
CG1 A:VAL125 3.9 78.7 1.0
CD1 A:LEU106 4.0 76.0 1.0
CD2 A:LEU106 4.0 76.4 1.0
CB A:LEU128 4.0 73.3 1.0
CB A:VAL125 4.1 78.0 1.0
O A:VAL125 4.3 79.0 1.0
CG A:LEU106 4.4 75.8 1.0
CG A:LEU128 4.4 73.7 1.0
C A:VAL125 4.6 78.6 1.0
CB A:ALA174 4.7 67.2 1.0
CG A:LEU68 4.7 71.8 1.0
N A:VAL125 4.8 77.3 1.0

Reference:

R.Roth Flach, K.Filipski, E.Bollinger. Discovery of Branched-Chain Ketoacid Dehydrogenase Kinase (Bdk) Inhibitors Acting As Stabilizers or Destabilizers To Be Published.
Page generated: Fri Aug 2 18:33:02 2024

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