Magnesium in PDB 8f5f: 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;

The structure of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors, PDB code: 8f5f 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)	47.67 / 3.15
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	118.37, 118.37, 156.23, 90, 90, 90
R / Rfree (%)	25.9 / 30.1

The binding sites of Magnesium atom in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors (pdb code 8f5f). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors, PDB code: 8f5f:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg 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:Mg402 b:52.5 occ:1.00 O A:HOH504 1.9 84.1 1.0 O1A A:ADP401 2.0 75.3 1.0 OD1 A:ASN249 2.1 73.0 1.0 O A:HOH505 2.2 50.6 1.0 O3B A:ADP401 2.7 75.8 1.0 O3A A:ADP401 3.0 75.5 1.0 PA A:ADP401 3.0 75.4 1.0 CG A:ASN249 3.0 72.1 1.0 PB A:ADP401 3.1 75.6 1.0 O1B A:ADP401 3.1 75.0 1.0 ND2 A:ASN249 3.4 72.7 1.0 O A:HOH507 3.6 70.8 1.0 O A:HOH506 3.7 94.6 1.0 O5' A:ADP401 4.0 74.8 1.0 CA A:GLY339 4.1 81.4 1.0 O A:GLU245 4.2 65.9 1.0 O2A A:ADP401 4.2 75.5 1.0 OE1 A:GLU245 4.3 87.5 1.0 CB A:ASN249 4.4 69.1 1.0 N A:GLY339 4.4 83.6 1.0 O2B A:ADP401 4.6 75.8 1.0 O A:MET333 4.6 126.5 1.0 CA A:ASN249 4.8 67.7 1.0 N A:ASN249 4.8 67.5 1.0 C A:GLY339 4.8 79.2 1.0 N A:LEU340 4.9 77.4 1.0

Magnesium binding site 2 out of 2 in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:101.0 occ:1.00 OD1 B:ASN249 2.3 136.7 1.0 O1B B:ADP401 2.4 138.0 1.0 OE1 B:GLU245 2.7 132.6 1.0 O1A B:ADP401 2.9 138.1 1.0 O3B B:ADP401 3.2 137.9 1.0 PB B:ADP401 3.3 138.0 1.0 CG B:ASN249 3.4 136.1 1.0 NZ B:LYS248 3.5 146.4 1.0 ND2 B:ASN249 3.8 136.4 1.0 CA B:GLY339 3.9 111.9 1.0 O3A B:ADP401 3.9 138.0 1.0 CD B:GLU245 3.9 132.0 1.0 PA B:ADP401 4.0 138.0 1.0 O B:GLU245 4.2 123.6 1.0 N B:GLY339 4.2 112.1 1.0 OE2 B:GLU245 4.6 133.2 1.0 O2B B:ADP401 4.6 138.0 1.0 CB B:ASN249 4.7 134.3 1.0 CE B:LYS248 4.7 144.0 1.0 CB B:LYS248 4.8 132.2 1.0 CB B:GLU245 4.8 124.9 1.0 N B:ASN249 4.8 132.9 1.0 CA B:GLU245 4.9 123.5 1.0 CG B:GLU245 4.9 128.0 1.0 C B:GLU245 5.0 123.6 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.