sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 Å
X-ray
2004-04-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.420 | 7.420 | 7.420 | 0.000 | 7.420 | 1 |
| Name: | Cathepsin G |
|---|---|
| ID: | CATG_HUMAN |
| AC: | P08311 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.4.21.20 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 12.283 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.112 | 266.625 |
| % Hydrophobic | % Polar |
|---|---|
| 45.57 | 54.43 |
| According to VolSite | |
| HET Code: | OHH |
|---|---|
| Formula: | C40H33N2O6P |
| Molecular weight: | 668.674 g/mol |
| DrugBank ID: | DB04016 |
| Buried Surface Area: | 48.31 % |
| Polar Surface area: | 130.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 7 |
| Aromatic rings: | 6 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 11.5399 | 72.3627 | 3.59945 |
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 |
| O2 | NE2 | HIS- 57 | 2.87 | 140.67 | H-Bond (Protein Donor) |
| DuAr | DuAr | HIS- 57 | 3.77 | 0 | Aromatic Face/Face |
| C7 | CB | HIS- 57 | 3.96 | 0 | Hydrophobic |
| C28 | CD1 | ILE- 99 | 4.04 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 99 | 3.64 | 0 | Hydrophobic |
| C31 | CG2 | ILE- 171 | 4.48 | 0 | Hydrophobic |
| O1 | NZ | LYS- 192 | 3.11 | 159.65 | H-Bond (Protein Donor) |
| O1 | NZ | LYS- 192 | 3.11 | 0 | Ionic (Protein Cationic) |
| C12 | CB | LYS- 192 | 4.01 | 0 | Hydrophobic |
| C11 | CB | LYS- 192 | 3.93 | 0 | Hydrophobic |
| O3 | N | GLY- 193 | 2.74 | 170.87 | H-Bond (Protein Donor) |
| O3 | OG | SER- 195 | 2.58 | 159.9 | H-Bond (Protein Donor) |
| O2 | OG | SER- 195 | 3.21 | 127.02 | H-Bond (Protein Donor) |
| C17 | CG1 | VAL- 213 | 3.81 | 0 | Hydrophobic |
| C6 | CB | TYR- 215 | 3.83 | 0 | Hydrophobic |
| C32 | CG | LYS- 217 | 3.97 | 0 | Hydrophobic |
| C25 | CB | SER- 218 | 4.46 | 0 | Hydrophobic |
| C15 | CB | GLU- 226 | 4.2 | 0 | Hydrophobic |
