sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.740 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 | 3 % |
| B | 97 % |
| B-Factor: | 22.394 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.348 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 68.63 | 31.37 |
| According to VolSite | |
| HET Code: | TNC |
|---|---|
| Formula: | C21H20N2O6 |
| Molecular weight: | 396.393 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.01 % |
| Polar Surface area: | 148.35 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 5 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 29.6588 | 28.1265 | -4.44793 |
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 |
| C12 | CG1 | VAL- 15 | 4.29 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 15 | 3.47 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 15 | 3.95 | 0 | Hydrophobic |
| C20 | CE2 | PHE- 17 | 3.79 | 0 | Hydrophobic |
| C21 | CE2 | PHE- 17 | 3.38 | 0 | Hydrophobic |
| C1 | CD1 | ILE- 40 | 4.27 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 40 | 4.36 | 0 | Hydrophobic |
| C6 | CB | ALA- 49 | 3.77 | 0 | Hydrophobic |
| C5 | CB | ALA- 64 | 3.61 | 0 | Hydrophobic |
| O1 | NE1 | TRP- 66 | 3.1 | 155.62 | H-Bond (Protein Donor) |
| C7 | CD2 | LEU- 85 | 4 | 0 | Hydrophobic |
| C20 | CG | ARG- 86 | 3.86 | 0 | Hydrophobic |
| C21 | CG | ARG- 86 | 4.02 | 0 | Hydrophobic |
| C11 | CD | ARG- 86 | 3.79 | 0 | Hydrophobic |
| C15 | CG | ARG- 86 | 3.27 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 89 | 4.47 | 0 | Hydrophobic |
| C20 | CB | LEU- 89 | 3.95 | 0 | Hydrophobic |
| C21 | CB | LEU- 89 | 3.34 | 0 | Hydrophobic |
| C20 | CB | SER- 90 | 3.33 | 0 | Hydrophobic |
| C17 | CB | PRO- 99 | 4.19 | 0 | Hydrophobic |
| C20 | CG | PRO- 99 | 3.21 | 0 | Hydrophobic |
| C16 | CG | PRO- 99 | 3.69 | 0 | Hydrophobic |
