sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2003-07-04
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.540 | 6.540 | 6.540 | 0.000 | 6.540 | 1 |
| Name: | Cyclin-dependent kinase 2 |
|---|---|
| ID: | CDK2_HUMAN |
| AC: | P24941 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.22 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 48.416 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.752 | 648.000 |
| % Hydrophobic | % Polar |
|---|---|
| 44.27 | 55.73 |
| According to VolSite | |
| HET Code: | CK4 |
|---|---|
| Formula: | C16H13F3N4S |
| Molecular weight: | 350.361 g/mol |
| DrugBank ID: | DB02915 |
| Buried Surface Area: | 57.2 % |
| Polar Surface area: | 78.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 11.0993 | 45.3783 | 25.332 |
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 |
| C1B | CG2 | ILE- 10 | 3.58 | 0 | Hydrophobic |
| C2B | CG2 | ILE- 10 | 3.41 | 0 | Hydrophobic |
| C7A | CG2 | VAL- 18 | 4.28 | 0 | Hydrophobic |
| C5 | CB | ALA- 31 | 3.39 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 64 | 4.44 | 0 | Hydrophobic |
| C6A | CG1 | VAL- 64 | 4.42 | 0 | Hydrophobic |
| C6A | CD2 | PHE- 80 | 3.41 | 0 | Hydrophobic |
| N7 | O | LEU- 83 | 2.58 | 149.96 | H-Bond (Ligand Donor) |
| N1 | N | LEU- 83 | 2.92 | 163.59 | H-Bond (Protein Donor) |
| C3B | CB | ASP- 86 | 4.38 | 0 | Hydrophobic |
| F9B | CB | LYS- 89 | 3.31 | 0 | Hydrophobic |
| F1B | CG | LYS- 89 | 4.18 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 134 | 3.39 | 0 | Hydrophobic |
| S4A | CD2 | LEU- 134 | 4.41 | 0 | Hydrophobic |
| C2B | CD2 | LEU- 134 | 4.27 | 0 | Hydrophobic |
| C6A | CB | ALA- 144 | 4.06 | 0 | Hydrophobic |
