sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2007-10-18
| Name: | Trichothecene 3-O-acetyltransferase |
|---|---|
| ID: | O94197_FUSSP |
| AC: | O94197 |
| Organism: | Fusarium sporotrichioides |
| Reign: | Eukaryota |
| TaxID: | 5514 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 100 % |
| B-Factor: | 29.177 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | COA |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.673 | 617.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.39 | 36.61 |
| According to VolSite | |
| HET Code: | ZBA |
|---|---|
| Formula: | C24H32O9 |
| Molecular weight: | 464.505 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.31 % |
| Polar Surface area: | 120.89 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 117.108 | 39.3019 | -45.4021 |
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 |
| C45 | CB | PRO- 24 | 4.47 | 0 | Hydrophobic |
| C41 | CD2 | LEU- 25 | 4.19 | 0 | Hydrophobic |
| C45 | CD1 | ILE- 28 | 3.81 | 0 | Hydrophobic |
| C39 | CG2 | ILE- 28 | 4.43 | 0 | Hydrophobic |
| C38 | CD1 | ILE- 28 | 4.01 | 0 | Hydrophobic |
| C39 | CG2 | THR- 130 | 4.44 | 0 | Hydrophobic |
| O16 | NE2 | HIS- 165 | 3.33 | 174.2 | H-Bond (Protein Donor) |
| C43 | CG | GLN- 318 | 4.21 | 0 | Hydrophobic |
| C37 | SD | MET- 320 | 4.16 | 0 | Hydrophobic |
| C43 | CG | MET- 320 | 3.85 | 0 | Hydrophobic |
| C41 | CB | LEU- 373 | 4.2 | 0 | Hydrophobic |
| C43 | CG | LEU- 373 | 4.27 | 0 | Hydrophobic |
| C37 | CG2 | THR- 374 | 4.01 | 0 | Hydrophobic |
| C36 | CB | MET- 384 | 4.08 | 0 | Hydrophobic |
| C26 | CB | SER- 386 | 3.7 | 0 | Hydrophobic |
| C39 | CE1 | PHE- 413 | 3.95 | 0 | Hydrophobic |
| C39 | CD2 | LEU- 419 | 4 | 0 | Hydrophobic |
| C30 | CD1 | LEU- 419 | 3.69 | 0 | Hydrophobic |
| C36 | CD1 | LEU- 419 | 3.32 | 0 | Hydrophobic |
| C25 | CE1 | TYR- 421 | 3.93 | 0 | Hydrophobic |
| C26 | C2P | COA- 460 | 4.03 | 0 | Hydrophobic |
