sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
1998-10-14
| 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: | 38.846 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.488 | 1323.000 |
| % Hydrophobic | % Polar |
|---|---|
| 52.30 | 47.70 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 56.04 % |
| 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 |
|---|---|---|
| 27.8347 | 44.9799 | 12.4357 |
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 |
| C5 | CD1 | ILE- 201 | 3.63 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 209 | 4.24 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 209 | 3.84 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 209 | 3.82 | 0 | Hydrophobic |
| C7 | CB | ALA- 220 | 4.17 | 0 | Hydrophobic |
| C14 | CD | LYS- 222 | 4.11 | 0 | Hydrophobic |
| N1 | O | GLU- 267 | 2.93 | 160.54 | H-Bond (Ligand Donor) |
| O5 | N | MET- 269 | 2.66 | 172.26 | H-Bond (Protein Donor) |
| C24 | CB | SER- 273 | 4.41 | 0 | Hydrophobic |
| N4 | O | ARG- 318 | 3.01 | 146.34 | H-Bond (Ligand Donor) |
| C27 | CB | ASN- 319 | 4.39 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 321 | 3.44 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 321 | 3.71 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 321 | 3.39 | 0 | Hydrophobic |
| C14 | CB | SER- 331 | 4.17 | 0 | Hydrophobic |
