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
2005-04-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.140 | 5.140 | 5.140 | 0.000 | 5.140 | 1 |
| Name: | Serine/threonine-protein kinase Chk1 |
|---|---|
| ID: | CHK1_HUMAN |
| AC: | O14757 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.916 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.956 | 506.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.67 | 49.33 |
| According to VolSite | |
| HET Code: | PFP |
|---|---|
| Formula: | C22H21N3O4 |
| Molecular weight: | 391.420 g/mol |
| DrugBank ID: | DB08392 |
| Buried Surface Area: | 50.23 % |
| Polar Surface area: | 89.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 17.6707 | -2.98121 | 10.2423 |
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 |
| CAJ | CB | LEU- 15 | 3.45 | 0 | Hydrophobic |
| CAW | CG | LEU- 15 | 3.85 | 0 | Hydrophobic |
| CAI | CB | LEU- 15 | 3.73 | 0 | Hydrophobic |
| CAF | CG2 | VAL- 23 | 3.81 | 0 | Hydrophobic |
| CAJ | CB | VAL- 23 | 3.71 | 0 | Hydrophobic |
| CAN | CG2 | VAL- 23 | 3.85 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 84 | 4.21 | 0 | Hydrophobic |
| NAP | N | CYS- 87 | 3.07 | 153.85 | H-Bond (Protein Donor) |
| CAK | CG | GLU- 91 | 4.47 | 0 | Hydrophobic |
| CBC | CD1 | LEU- 137 | 3.67 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 137 | 4.38 | 0 | Hydrophobic |
| CAM | CB | SER- 147 | 3.97 | 0 | Hydrophobic |
