sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2008-11-12
| Name: | Transcriptional regulator, PadR-like family |
|---|---|
| ID: | A2RI36_LACLM |
| AC: | A2RI36 |
| Organism: | Lactococcus lactis subsp. cremoris |
| Reign: | Bacteria |
| TaxID: | 416870 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 17.443 |
|---|---|
| Number of residues: | 15 |
| Including | |
| Standard Amino Acids: | 15 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.775 | 354.375 |
| % Hydrophobic | % Polar |
|---|---|
| 66.67 | 33.33 |
| According to VolSite | |
| HET Code: | HT1 |
|---|---|
| Formula: | C27H29N6O |
| Molecular weight: | 453.559 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 20.28 % |
| Polar Surface area: | 74.27 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 6 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -2.61106 | -2.34726 | -0.463824 |
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 |
| C3 | CE | MET- 8 | 3.4 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 15 | 3.97 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 15 | 3.3 | 0 | Hydrophobic |
| C21 | CB | ALA- 92 | 3.65 | 0 | Hydrophobic |
| C18 | CB | ALA- 92 | 3.37 | 0 | Hydrophobic |
| C11 | CB | TRP- 96 | 4.28 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 96 | 3.48 | 0 | Aromatic Face/Face |
