sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2006-08-04
| Name: | Cathepsin S |
|---|---|
| ID: | CATS_HUMAN |
| AC: | P25774 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.4.22.27 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 93 % |
| C | 7 % |
| B-Factor: | 29.478 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.231 | 1404.000 |
| % Hydrophobic | % Polar |
|---|---|
| 37.74 | 62.26 |
| According to VolSite | |
| HET Code: | H7J |
|---|---|
| Formula: | C21H28N4O2 |
| Molecular weight: | 368.473 g/mol |
| DrugBank ID: | DB07878 |
| Buried Surface Area: | 53.24 % |
| Polar Surface area: | 76.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 54.1437 | -103.696 | 13.3464 |
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 |
| O | NE2 | GLN- 19 | 2.8 | 152.45 | H-Bond (Protein Donor) |
| C26 | SG | CYS- 25 | 4.37 | 0 | Hydrophobic |
| C4 | CB | CYS- 25 | 4.43 | 0 | Hydrophobic |
| O | N | CYS- 25 | 3.43 | 155.87 | H-Bond (Protein Donor) |
| C15 | CB | TRP- 26 | 4.29 | 0 | Hydrophobic |
| C22 | CG | LYS- 64 | 4.15 | 0 | Hydrophobic |
| C21 | CD | LYS- 64 | 4.39 | 0 | Hydrophobic |
| N17 | O | GLY- 69 | 2.9 | 133.95 | H-Bond (Ligand Donor) |
| N11 | N | GLY- 69 | 3.13 | 165.64 | H-Bond (Protein Donor) |
| C27 | CD1 | PHE- 70 | 4.3 | 0 | Hydrophobic |
| C26 | SD | MET- 71 | 3.99 | 0 | Hydrophobic |
| C | CB | HIS- 164 | 4.02 | 0 | Hydrophobic |
