Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Rat Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibtors, PDB code: 8f4q:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl404 b:77.7 occ:1.00 CL A:XER404 0.0 77.7 1.0 C4 A:XER404 1.7 78.3 1.0 C3 A:XER404 2.7 78.6 1.0 C5 A:XER404 2.8 78.0 1.0 CD1 A:ILE72 2.9 66.4 1.0 O9 A:XER404 3.1 76.9 1.0 ND1 A:HIS132 3.3 86.2 1.0 CE2 A:TYR99 3.3 70.0 1.0 C7 A:XER404 3.4 77.3 1.0 CE1 A:HIS132 3.4 86.5 1.0 S10 A:XER404 3.6 78.9 1.0 CZ A:TYR99 3.8 70.9 1.0 CD2 A:TYR99 3.9 69.1 1.0 C2 A:XER404 3.9 78.5 1.0 OH A:TYR99 4.0 72.9 1.0 CG1 A:ILE72 4.2 64.1 1.0 CD1 A:ILE170 4.2 64.8 1.0 CG2 A:ILE170 4.2 63.3 1.0 S6 A:XER404 4.3 78.2 1.0 CG A:HIS132 4.4 84.7 1.0 CB A:ALA102 4.5 73.8 1.0 NE2 A:HIS132 4.5 86.7 1.0 O8 A:XER404 4.6 77.1 1.0 CE1 A:TYR99 4.6 69.8 1.0 CG A:TYR99 4.8 68.1 1.0 C11 A:XER404 5.0 79.2 1.0 CD2 A:HIS132 5.0 85.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl405 b:74.4 occ:1.00 CL A:XER405 0.0 74.4 1.0 C4 A:XER405 1.7 76.0 1.0 C3 A:XER405 2.7 76.7 1.0 C5 A:XER405 2.8 76.9 1.0 O8 A:XER405 3.0 77.0 1.0 C7 A:XER405 3.3 77.2 1.0 S10 A:XER405 3.6 77.4 1.0 NH2 A:ARG75 3.6 60.1 1.0 CD1 A:PHE159 3.8 62.3 1.0 CB A:LYS162 3.8 60.1 1.0 CA A:GLY78 3.8 57.0 1.0 O A:HOH523 3.9 58.4 1.0 C2 A:XER405 3.9 77.0 1.0 OG1 A:THR163 4.0 59.9 1.0 O A:PHE159 4.0 59.8 1.0 CA A:PHE159 4.0 61.1 1.0 S6 A:XER405 4.3 76.7 1.0 CE2 A:TYR158 4.4 74.4 1.0 C A:PHE159 4.5 60.0 1.0 CE1 A:PHE159 4.5 63.1 1.0 C A:GLY78 4.5 56.7 1.0 CB A:PHE159 4.5 60.7 1.0 CG A:LYS162 4.5 65.1 1.0 O9 A:XER405 4.5 77.7 1.0 CG A:PHE159 4.6 61.6 1.0 O A:GLY78 4.6 56.6 1.0 N A:THR163 4.7 56.9 1.0 O A:TYR158 4.7 63.5 1.0 CD2 A:TYR158 4.7 73.0 1.0 CZ A:ARG75 4.9 60.9 1.0 N A:PHE159 4.9 62.3 1.0 N A:GLY78 4.9 57.0 1.0 CA A:LYS162 5.0 58.0 1.0 C11 A:XER405 5.0 78.2 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl406 b:90.5 occ:1.00 CL A:XER406 0.0 90.5 1.0 C4 A:XER406 1.7 90.2 1.0 C3 A:XER406 2.7 89.7 1.0 C5 A:XER406 2.8 90.2 1.0 O8 A:XER406 3.0 90.7 1.0 C7 A:XER406 3.4 90.7 1.0 S10 A:XER406 3.5 89.1 1.0 SG A:CYS212 3.7 71.7 1.0 N A:ARG252 3.7 59.5 1.0 CB A:CYS212 3.8 72.4 1.0 CA A:ARG252 3.8 60.3 1.0 CE2 A:TYR216 3.9 69.5 1.0 CB A:ARG252 3.9 62.8 1.0 C2 A:XER406 3.9 89.7 1.0 CA A:CYS212 4.0 73.5 1.0 O A:LYS248 4.2 59.8 1.0 C A:MET251 4.2 59.8 1.0 S6 A:XER406 4.2 89.7 1.0 CB A:MET251 4.3 60.7 1.0 CD2 A:TYR216 4.5 69.0 1.0 O A:MET251 4.6 60.1 1.0 N A:CYS212 4.6 74.0 1.0 O9 A:XER406 4.6 91.1 1.0 CG A:ARG252 4.8 68.3 1.0 CZ A:TYR216 4.9 70.3 1.0 OH A:TYR216 4.9 72.5 1.0 CA A:MET251 4.9 59.5 1.0 C11 A:XER406 4.9 89.5 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.