sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.920 Å
X-ray
2007-10-19
| Name: | Trichothecene 3-O-acetyltransferase |
|---|---|
| ID: | O42692_GIBZA |
| AC: | O42692 |
| Organism: | Gibberella zeae |
| Reign: | Eukaryota |
| TaxID: | 5518 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 17.874 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | COA |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.589 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 55.56 | 44.44 |
| According to VolSite | |
| HET Code: | B2S |
|---|---|
| Formula: | C15H20O6 |
| Molecular weight: | 296.316 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.8 % |
| Polar Surface area: | 99.52 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -31.2566 | -30.8338 | -15.0383 |
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 |
| C4 | CD2 | LEU- 16 | 4.31 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 16 | 3.87 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 19 | 3.93 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 19 | 3.67 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 19 | 3.51 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 122 | 3.89 | 0 | Hydrophobic |
| O3 | NE2 | HIS- 156 | 2.93 | 163.99 | H-Bond (Ligand Donor) |
| C16 | CB | ALA- 222 | 3.93 | 0 | Hydrophobic |
| C13 | CE | MET- 312 | 4.22 | 0 | Hydrophobic |
| C14 | SD | MET- 312 | 4.34 | 0 | Hydrophobic |
| C14 | CB | LEU- 365 | 3.98 | 0 | Hydrophobic |
| C14 | CG2 | THR- 366 | 4.43 | 0 | Hydrophobic |
| C13 | CB | MET- 376 | 4.41 | 0 | Hydrophobic |
| C12 | CB | SER- 378 | 4.29 | 0 | Hydrophobic |
| C2 | CB | SER- 378 | 3.65 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 405 | 4.45 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 411 | 4.22 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 411 | 4.42 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 411 | 4.16 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 411 | 3.67 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 411 | 3.56 | 0 | Hydrophobic |
| C2 | CE2 | TYR- 413 | 3.83 | 0 | Hydrophobic |
| C11 | CZ | TYR- 413 | 4.46 | 0 | Hydrophobic |
| O1 | OH | TYR- 413 | 2.82 | 145.87 | H-Bond (Protein Donor) |
| O6 | O | HOH- 685 | 3.07 | 174.84 | H-Bond (Ligand Donor) |
