1.750 Å
X-ray
2013-09-13
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: | 15.361 |
---|---|
Number of residues: | 27 |
Including | |
Standard Amino Acids: | 26 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.916 | 297.000 |
% Hydrophobic | % Polar |
---|---|
57.95 | 42.05 |
According to VolSite |
HET Code: | PV0 |
---|---|
Formula: | C14H11NO6S |
Molecular weight: | 321.305 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 60.15 % |
Polar Surface area: | 132.34 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 2 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 2 |
X | Y | Z |
---|---|---|
14.3216 | 2.11318 | -37.3138 |
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 |
C04 | CB | ASN- 255 | 3.44 | 0 | Hydrophobic |
C17 | CG | ARG- 258 | 3.96 | 0 | Hydrophobic |
C15 | CB | ALA- 259 | 4.01 | 0 | Hydrophobic |
C12 | CB | ALA- 259 | 3.42 | 0 | Hydrophobic |
O20 | OE1 | GLU- 262 | 2.73 | 158.13 | H-Bond (Ligand Donor) |
C16 | CB | GLU- 262 | 4.14 | 0 | Hydrophobic |
O01 | OD1 | ASP- 290 | 3.39 | 127.53 | H-Bond (Ligand Donor) |
O01 | OD2 | ASP- 290 | 2.58 | 163.42 | H-Bond (Ligand Donor) |
C07 | CD1 | LEU- 303 | 3.89 | 0 | Hydrophobic |
C06 | CD1 | LEU- 330 | 4.24 | 0 | Hydrophobic |
C04 | CD2 | LEU- 346 | 4.28 | 0 | Hydrophobic |
C06 | CD1 | LEU- 346 | 4.09 | 0 | Hydrophobic |
C02 | CB | THR- 354 | 3.68 | 0 | Hydrophobic |
C08 | CG2 | THR- 354 | 4.14 | 0 | Hydrophobic |
C03 | CG2 | THR- 354 | 3.93 | 0 | Hydrophobic |
O22 | OG1 | THR- 354 | 2.78 | 155.3 | H-Bond (Protein Donor) |
O22 | O | HOH- 602 | 3.1 | 179.96 | H-Bond (Protein Donor) |