1.800 Å
X-ray
2013-09-12
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: | 25.070 |
---|---|
Number of residues: | 28 |
Including | |
Standard Amino Acids: | 28 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.705 | 317.250 |
% Hydrophobic | % Polar |
---|---|
57.45 | 42.55 |
According to VolSite |
HET Code: | PFT |
---|---|
Formula: | C15H13NO3 |
Molecular weight: | 255.269 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 63.31 % |
Polar Surface area: | 60.77 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 3 |
H-Bond Donors: | 2 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 1 |
X | Y | Z |
---|---|---|
13.8951 | 2.23779 | -37.3934 |
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 |
C18 | CB | ASN- 255 | 3.36 | 0 | Hydrophobic |
C16 | CG | ARG- 258 | 3.66 | 0 | Hydrophobic |
C9 | CB | ALA- 259 | 4.32 | 0 | Hydrophobic |
C7 | CB | ALA- 259 | 3.54 | 0 | Hydrophobic |
C17 | CB | GLU- 262 | 3.99 | 0 | Hydrophobic |
O14 | OD2 | ASP- 290 | 2.52 | 156.88 | H-Bond (Ligand Donor) |
C10 | CD1 | LEU- 303 | 4.11 | 0 | Hydrophobic |
C15 | CD1 | LEU- 330 | 4.45 | 0 | Hydrophobic |
C15 | CD1 | LEU- 346 | 4.18 | 0 | Hydrophobic |
C18 | CD2 | LEU- 346 | 4.17 | 0 | Hydrophobic |
O6 | OG1 | THR- 354 | 2.62 | 157.01 | H-Bond (Protein Donor) |
C9 | CB | THR- 354 | 3.55 | 0 | Hydrophobic |
C10 | CG2 | THR- 354 | 4.4 | 0 | Hydrophobic |
C13 | CG2 | THR- 354 | 3.83 | 0 | Hydrophobic |