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
1982-02-08
| Name: | Thermolysin |
|---|---|
| ID: | THER_BACTH |
| AC: | P00800 |
| Organism: | Bacillus thermoproteolyticus |
| Reign: | Bacteria |
| TaxID: | 1427 |
| EC Number: | 3.4.24.27 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 7.960 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.014 | 459.000 |
| % Hydrophobic | % Polar |
|---|---|
| 33.82 | 66.18 |
| According to VolSite | |
| HET Code: | LNO |
|---|---|
| Formula: | C6H15N2O2 |
| Molecular weight: | 147.195 g/mol |
| DrugBank ID: | DB03308 |
| Buried Surface Area: | 61.37 % |
| Polar Surface area: | 76.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 52.7684 | 18.4357 | -4.3102 |
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 |
| CD2 | CD2 | LEU- 133 | 4.37 | 0 | Hydrophobic |
| CD2 | CG2 | VAL- 139 | 4.47 | 0 | Hydrophobic |
| CD2 | CD2 | LEU- 202 | 3.95 | 0 | Hydrophobic |
| O | NE2 | HIS- 231 | 2.99 | 149.72 | H-Bond (Protein Donor) |
| O | ZN | ZN- 321 | 2 | 0 | Metal Acceptor |
| ON2 | ZN | ZN- 321 | 2.1 | 0 | Metal Acceptor |
