sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.180 Å
X-ray
2009-07-22
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 15.124 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.835 | 536.625 |
| % Hydrophobic | % Polar |
|---|---|
| 45.91 | 54.09 |
| According to VolSite | |
| HET Code: | 599 |
|---|---|
| Formula: | C29H31Cl2N4O3 |
| Molecular weight: | 554.487 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 44.53 % |
| Polar Surface area: | 72.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -0.163868 | -25.0043 | 8.33834 |
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 |
| C62 | CB | TRP- 26 | 4.43 | 0 | Hydrophobic |
| CL81 | CB | TRP- 26 | 4.47 | 0 | Hydrophobic |
| C6 | CD1 | PHE- 70 | 3.53 | 0 | Hydrophobic |
| C14 | CE2 | PHE- 70 | 4.43 | 0 | Hydrophobic |
| C42 | CE | MET- 71 | 4.01 | 0 | Hydrophobic |
| CL81 | SD | MET- 71 | 3.44 | 0 | Hydrophobic |
| C6 | CG2 | THR- 73 | 3.97 | 0 | Hydrophobic |
| O71 | OD1 | ASN- 161 | 3.13 | 170.2 | H-Bond (Ligand Donor) |
| O77 | N | VAL- 162 | 2.89 | 152.8 | H-Bond (Protein Donor) |
| C39 | CG2 | VAL- 162 | 3.65 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 211 | 3.54 | 0 | Hydrophobic |
| C30 | CZ | PHE- 211 | 3.63 | 0 | Hydrophobic |
| C41 | CB | PHE- 211 | 3.81 | 0 | Hydrophobic |
| C70 | CE2 | PHE- 211 | 3.93 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 211 | 3.67 | 0 | Aromatic Face/Face |
