2.400 Å
X-ray
2005-06-08
Name: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial |
---|---|
ID: | PDK2_HUMAN |
AC: | Q15119 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.7.11.2 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 60.101 |
---|---|
Number of residues: | 25 |
Including | |
Standard Amino Acids: | 24 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.897 | 239.625 |
% Hydrophobic | % Polar |
---|---|
61.97 | 38.03 |
According to VolSite |
HET Code: | TF1 |
---|---|
Formula: | C18H20F3N3O3 |
Molecular weight: | 383.365 g/mol |
DrugBank ID: | DB08608 |
Buried Surface Area: | 56.16 % |
Polar Surface area: | 84.64 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 1 |
Rings: | 2 |
Aromatic rings: | 1 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 3 |
X | Y | Z |
---|---|---|
56.9619 | 61.0873 | 78.7299 |
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
Ligand | Protein | Interaction | |||
---|---|---|---|---|---|
Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
C6 | CD1 | LEU- 23 | 3.56 | 0 | Hydrophobic |
F3 | CD1 | LEU- 23 | 3.9 | 0 | Hydrophobic |
C14 | CD2 | LEU- 23 | 3.77 | 0 | Hydrophobic |
C6 | CB | GLN- 27 | 3.9 | 0 | Hydrophobic |
C6 | CD2 | PHE- 28 | 3.89 | 0 | Hydrophobic |
F1 | CE2 | PHE- 28 | 3.37 | 0 | Hydrophobic |
C10 | CE1 | PHE- 31 | 3.64 | 0 | Hydrophobic |
C10 | CG2 | THR- 40 | 4.15 | 0 | Hydrophobic |
O2 | OG | SER- 41 | 2.63 | 163.76 | H-Bond (Protein Donor) |
C4 | CB | SER- 41 | 4.4 | 0 | Hydrophobic |
C10 | CB | PHE- 44 | 3.87 | 0 | Hydrophobic |
F3 | CE2 | PHE- 44 | 3.63 | 0 | Hydrophobic |
F2 | CD2 | LEU- 45 | 3.29 | 0 | Hydrophobic |
F2 | CB | LEU- 160 | 3.91 | 0 | Hydrophobic |
F3 | CD2 | LEU- 160 | 3.48 | 0 | Hydrophobic |
C9 | CB | GLN- 163 | 3.84 | 0 | Hydrophobic |
F1 | CB | GLN- 163 | 3.21 | 0 | Hydrophobic |
F2 | CB | HIS- 164 | 4.25 | 0 | Hydrophobic |
C9 | CD1 | ILE- 167 | 4.33 | 0 | Hydrophobic |
O1 | O | HOH- 2091 | 2.54 | 166.86 | H-Bond (Protein Donor) |