sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
Å
NMR
1999-03-24
| Name: | HAT A1 |
|---|---|
| ID: | Q27198_TETTH |
| AC: | Q27198 |
| Organism: | Tetrahymena thermophila |
| Reign: | Eukaryota |
| TaxID: | 5911 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.142 | 391.500 |
| % Hydrophobic | % Polar |
|---|---|
| 62.93 | 37.07 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 48.68 % |
| Polar Surface area: | 426.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 21 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 18 |
| X | Y | Z |
|---|---|---|
| 6.21987 | -9.15621 | 55.5376 |
Image generated by PoseView
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 |
| C6P | CB | GLN- 32 | 3.77 | 0 | Hydrophobic |
| C6P | CD2 | LEU- 33 | 3.69 | 0 | Hydrophobic |
| S1P | CD2 | LEU- 82 | 3.53 | 0 | Hydrophobic |
| CDP | CB | ALA- 83 | 4.28 | 0 | Hydrophobic |
| CDP | CG2 | VAL- 84 | 4 | 0 | Hydrophobic |
| CAP | CB | VAL- 84 | 3.77 | 0 | Hydrophobic |
| C5B | CB | GLN- 89 | 3.34 | 0 | Hydrophobic |
| CAP | CB | GLN- 89 | 3.53 | 0 | Hydrophobic |
| O3A | N | VAL- 90 | 2.75 | 128.23 | H-Bond (Protein Donor) |
| C5B | CG1 | VAL- 90 | 3.38 | 0 | Hydrophobic |
| C6P | CE2 | PHE- 120 | 4.47 | 0 | Hydrophobic |
| C2P | CB | ALA- 121 | 3.75 | 0 | Hydrophobic |
| CEP | CD2 | TYR- 124 | 4.22 | 0 | Hydrophobic |
| C2P | CD2 | TYR- 124 | 3.52 | 0 | Hydrophobic |
| S1P | CB | TYR- 124 | 4.49 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 124 | 3.72 | 0 | Aromatic Face/Face |
| S1P | CE2 | PHE- 125 | 3.79 | 0 | Hydrophobic |
