Fluorine in PDB 8f4q: Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors

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

The structure of Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors, PDB code: 8f4q was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.66 / 2.15
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	111.67, 111.67, 139.34, 90, 90, 120
R / Rfree (%)	23.4 / 27.1

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

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors (pdb code 8f4q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors, PDB code: 8f4q:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:79.7 occ:1.00 F12 A:XER404 0.0 79.7 1.0 C11 A:XER404 1.3 79.2 1.0 C1 A:XER404 2.4 78.7 1.0 S10 A:XER404 2.6 78.9 1.0 HC1 A:XER404 2.8 89.5 0.0 CD1 A:LEU68 3.1 76.8 1.0 C2 A:XER404 3.6 78.5 1.0 CA A:VAL125 3.7 89.5 1.0 CD1 A:LEU128 3.7 87.7 1.0 C3 A:XER404 3.7 78.6 1.0 CD1 A:LEU106 3.8 88.8 1.0 CG2 A:VAL125 3.8 90.5 1.0 CG1 A:VAL125 3.8 90.5 1.0 CB A:VAL125 4.0 90.0 1.0 CD2 A:LEU106 4.0 89.4 1.0 CB A:LEU128 4.1 86.3 1.0 O A:VAL125 4.3 89.0 1.0 CG A:LEU68 4.4 76.4 1.0 CG A:LEU106 4.5 88.6 1.0 CG A:LEU128 4.5 86.9 1.0 C A:VAL125 4.5 89.4 1.0 N A:VAL125 4.6 90.0 1.0 CB A:ALA174 4.8 72.7 1.0 CD2 A:LEU68 4.9 76.7 1.0 CB A:LEU68 4.9 75.0 1.0

Fluorine binding site 2 out of 3 in the Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:79.1 occ:1.00 F12 A:XER405 0.0 79.1 1.0 C11 A:XER405 1.3 78.2 1.0 C1 A:XER405 2.4 77.6 1.0 S10 A:XER405 2.6 77.4 1.0 HC1 A:XER405 2.8 73.0 0.0 O A:SER81 3.3 59.9 1.0 C2 A:XER405 3.6 77.0 1.0 CD1 A:LEU155 3.7 88.1 1.0 C3 A:XER405 3.7 76.7 1.0 C A:SER81 3.9 58.7 1.0 CA A:LEU82 4.2 57.0 1.0 CG A:LEU155 4.2 87.5 1.0 N A:LEU82 4.3 57.7 1.0 CB A:SER81 4.4 58.8 1.0 CD A:PRO83 4.5 57.2 1.0 CD2 A:LEU155 4.7 88.0 1.0 CA A:SER81 4.8 58.1 1.0 CD2 A:LEU82 4.9 56.2 1.0 C A:LEU82 4.9 57.6 1.0 N A:PRO83 5.0 57.5 1.0

Fluorine binding site 3 out of 3 in the Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors within 5.0Å range: probe atom residue distance (Å) B Occ A:F406 b:89.7 occ:1.00 F12 A:XER406 0.0 89.7 1.0 C11 A:XER406 1.3 89.5 1.0 C1 A:XER406 2.4 89.5 1.0 S10 A:XER406 2.6 89.1 1.0 HC1 A:XER406 2.8 88.4 0.0 CA A:ALA208 3.4 73.2 1.0 CB A:ALA208 3.5 73.0 1.0 C2 A:XER406 3.6 89.7 1.0 CD1 A:LEU211 3.6 77.7 1.0 CE1 A:PHE207 3.7 76.1 1.0 C3 A:XER406 3.7 89.7 1.0 CD1 A:PHE207 3.9 75.2 1.0 CB A:LYS248 4.0 61.1 1.0 CG A:LEU211 4.2 77.3 1.0 N A:ALA208 4.3 73.2 1.0 CB A:LEU211 4.3 75.7 1.0 CA A:LYS248 4.4 58.2 1.0 O A:ALA208 4.4 72.8 1.0 O A:PRO244 4.4 60.1 1.0 C A:ALA208 4.5 73.4 1.0 O A:PHE207 4.5 74.1 1.0 N A:LYS248 4.7 57.4 1.0 C A:PHE207 4.7 73.7 1.0 CG A:LYS248 4.7 66.4 1.0 CZ A:PHE207 4.8 76.0 1.0

R.Roth Flach, K.Filipski, E.Bollinger. Discovery of Branched-Chain Ketoacid Dehydrogenase Kinase (Bdk) Inhibitors Acting As Stabilizers or Destabilizers To Be Published.