sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2002-11-07
| Name: | ActVA 6 protein |
|---|---|
| ID: | Q53908_STRCH |
| AC: | Q53908 |
| Organism: | Streptomyces coelicolor |
| Reign: | Bacteria |
| TaxID: | 1902 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 4 % |
| B | 96 % |
| B-Factor: | 23.299 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.724 | 320.625 |
| % Hydrophobic | % Polar |
|---|---|
| 71.58 | 28.42 |
| According to VolSite | |
| HET Code: | ADL |
|---|---|
| Formula: | C16H9O5 |
| Molecular weight: | 281.240 g/mol |
| DrugBank ID: | DB02019 |
| Buried Surface Area: | 61.42 % |
| Polar Surface area: | 103.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 3 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 30.7702 | 27.6595 | -4.50567 |
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 |
| C7 | CG2 | VAL- 15 | 3.9 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 15 | 3.81 | 0 | Hydrophobic |
| C1 | CB | ALA- 49 | 3.67 | 0 | Hydrophobic |
| C6 | CB | ALA- 64 | 3.48 | 0 | Hydrophobic |
| O1 | NE1 | TRP- 66 | 3.31 | 149.85 | H-Bond (Protein Donor) |
| C6 | CZ2 | TRP- 66 | 3.41 | 0 | Hydrophobic |
| O2 | OH | TYR- 72 | 3.41 | 120.07 | H-Bond (Ligand Donor) |
| C10 | CD2 | LEU- 85 | 3.83 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 85 | 4.46 | 0 | Hydrophobic |
| O5 | CZ | ARG- 86 | 3.01 | 0 | Ionic (Protein Cationic) |
| C13 | CG | ARG- 86 | 3.96 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 89 | 3.34 | 0 | Hydrophobic |
| C15 | CG | PRO- 99 | 3.59 | 0 | Hydrophobic |
