1.800 Å
X-ray
2001-04-16
Name: | Thiamine pyrophosphokinase |
---|---|
ID: | THI80_YEAST |
AC: | P35202 |
Organism: | Saccharomyces cerevisiae |
Reign: | Eukaryota |
TaxID: | 559292 |
EC Number: | 2.7.6.2 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 46 % |
B | 54 % |
B-Factor: | 23.092 |
---|---|
Number of residues: | 27 |
Including | |
Standard Amino Acids: | 24 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 3 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.365 | 550.125 |
% Hydrophobic | % Polar |
---|---|
23.93 | 76.07 |
According to VolSite |
HET Code: | VIB |
---|---|
Formula: | C12H17N4OS |
Molecular weight: | 265.355 g/mol |
DrugBank ID: | DB00152 |
Buried Surface Area: | 66.19 % |
Polar Surface area: | 104.15 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 2 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
47.4498 | 30.9164 | 22.4067 |
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 |
CM2 | SG | CYS- 5 | 3.98 | 0 | Hydrophobic |
N4A | O | GLN- 122 | 2.98 | 150.79 | H-Bond (Ligand Donor) |
CM4 | CB | GLN- 122 | 4.11 | 0 | Hydrophobic |
S1 | CG2 | THR- 125 | 3.82 | 0 | Hydrophobic |
CM2 | CB | TRP- 270 | 4.2 | 0 | Hydrophobic |
CM4 | CH2 | TRP- 270 | 3.6 | 0 | Hydrophobic |
C5A | CB | TRP- 270 | 4.23 | 0 | Hydrophobic |
CM2 | CG1 | VAL- 272 | 3.7 | 0 | Hydrophobic |
CM2 | CZ2 | TRP- 275 | 3.73 | 0 | Hydrophobic |
CM2 | CB | SER- 285 | 4.14 | 0 | Hydrophobic |
N1A | OG | SER- 285 | 2.67 | 168.65 | H-Bond (Protein Donor) |
CM4 | CB | SER- 287 | 3.73 | 0 | Hydrophobic |
C7 | CB | SER- 287 | 3.82 | 0 | Hydrophobic |
O1 | OG | SER- 287 | 3.42 | 166.82 | H-Bond (Protein Donor) |
O1 | O | HOH- 1011 | 2.97 | 162.17 | H-Bond (Protein Donor) |