sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2012-04-20
| 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: | 33.713 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.373 | 810.000 |
| % Hydrophobic | % Polar |
|---|---|
| 54.17 | 45.83 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 68.03 % |
| 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 |
|---|---|---|
| -0.458343 | -7.72594 | 26.8502 |
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 |
| C1 | CB | ILE- 10 | 4.11 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 10 | 3.75 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 10 | 3.58 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 18 | 3.71 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 18 | 4 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 18 | 3.54 | 0 | Hydrophobic |
| C10 | CB | ALA- 31 | 3.74 | 0 | Hydrophobic |
| C15 | CD | LYS- 33 | 3.56 | 0 | Hydrophobic |
| N4 | O | GLN- 131 | 2.95 | 121.8 | H-Bond (Ligand Donor) |
| C27 | CD2 | LEU- 134 | 4.27 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 134 | 3.36 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 134 | 3.88 | 0 | Hydrophobic |
| C27 | CB | ALA- 144 | 4.11 | 0 | Hydrophobic |
| C15 | CB | ASP- 145 | 3.35 | 0 | Hydrophobic |
