sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2014-09-30
| Name: | Repressor protein |
|---|---|
| ID: | Q7X0D9_ACIAD |
| AC: | Q7X0D9 |
| Organism: | Acinetobacter baylyi |
| Reign: | Bacteria |
| TaxID: | 62977 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 29 % |
| B | 71 % |
| B-Factor: | 38.377 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.513 | 634.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | V55 |
|---|---|
| Formula: | C8H8O3 |
| Molecular weight: | 152.147 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.79 % |
| Polar Surface area: | 46.53 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 49.3562 | 15.7315 | 59.0019 |
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 |
| OAC | OG | SER- 18 | 2.85 | 172.31 | H-Bond (Ligand Donor) |
| CAF | CB | SER- 18 | 3.94 | 0 | Hydrophobic |
| CAA | CD1 | TYR- 19 | 3.97 | 0 | Hydrophobic |
| CAJ | CB | TYR- 19 | 3.86 | 0 | Hydrophobic |
| CAE | CB | ALA- 22 | 4.04 | 0 | Hydrophobic |
| CAF | CG2 | ILE- 28 | 3.9 | 0 | Hydrophobic |
| CAF | CD1 | LEU- 32 | 3.57 | 0 | Hydrophobic |
| CAD | CD1 | LEU- 43 | 3.77 | 0 | Hydrophobic |
| CAA | CE2 | PHE- 46 | 3.6 | 0 | Hydrophobic |
| CAG | CG2 | THR- 47 | 4.26 | 0 | Hydrophobic |
| CAA | CG2 | THR- 47 | 4.29 | 0 | Hydrophobic |
| CAA | CB | SER- 50 | 3.84 | 0 | Hydrophobic |
| CAD | CD2 | PHE- 68 | 3.7 | 0 | Hydrophobic |
