sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2008-05-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.360 | 6.440 | 6.480 | 0.060 | 6.480 | 3 |
| Name: | Tyrosine-protein kinase CSK |
|---|---|
| ID: | CSK_HUMAN |
| AC: | P41240 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 99.999 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.650 | 799.875 |
| % Hydrophobic | % Polar |
|---|---|
| 60.34 | 39.66 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 53.36 % |
| Polar Surface area: | 74.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 8 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -65.7408 | 41.575 | -18.6663 |
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 |
| C6 | CD1 | ILE- 201 | 4.05 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 201 | 3.39 | 0 | Hydrophobic |
| C2 | CB | ILE- 201 | 3.55 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 209 | 3.81 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 209 | 3.65 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 209 | 3.95 | 0 | Hydrophobic |
| C14 | CD | LYS- 222 | 4.33 | 0 | Hydrophobic |
| O5 | N | MET- 269 | 3.04 | 141.2 | H-Bond (Protein Donor) |
| C24 | CB | SER- 273 | 4.45 | 0 | Hydrophobic |
| C28 | CB | SER- 273 | 4.28 | 0 | Hydrophobic |
| N4 | OG | SER- 273 | 3.5 | 122.92 | H-Bond (Ligand Donor) |
| C27 | CD2 | LEU- 321 | 3.34 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 321 | 3.44 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 321 | 4.19 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 321 | 3.68 | 0 | Hydrophobic |
| C13 | CB | SER- 331 | 3.74 | 0 | Hydrophobic |
| C15 | CB | ASP- 332 | 3.83 | 0 | Hydrophobic |
