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
2012-04-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.520 | 9.520 | 9.520 | 0.000 | 9.520 | 1 |
| Name: | Activated CDC42 kinase 1 |
|---|---|
| ID: | ACK1_HUMAN |
| AC: | Q07912 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 44.199 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.114 | 421.875 |
| % Hydrophobic | % Polar |
|---|---|
| 50.40 | 49.60 |
| According to VolSite | |
| HET Code: | T77 |
|---|---|
| Formula: | C26H30N5OS2 |
| Molecular weight: | 492.679 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.82 % |
| Polar Surface area: | 117.86 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 76.7634 | 5.71882 | -24.1435 |
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 |
| C2 | CD2 | LEU- 132 | 4.45 | 0 | Hydrophobic |
| C7 | CG | LEU- 132 | 3.61 | 0 | Hydrophobic |
| C14 | CG | LEU- 132 | 3.8 | 0 | Hydrophobic |
| C10 | CB | LEU- 132 | 4.02 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 140 | 4.35 | 0 | Hydrophobic |
| S26 | CG2 | VAL- 140 | 3.95 | 0 | Hydrophobic |
| C10 | CB | VAL- 140 | 4.07 | 0 | Hydrophobic |
| N8 | O | ALA- 208 | 2.76 | 133.8 | H-Bond (Ligand Donor) |
| N11 | N | ALA- 208 | 3 | 172.79 | H-Bond (Protein Donor) |
| C16 | CB | SER- 212 | 4.13 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 259 | 3.61 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 259 | 3.61 | 0 | Hydrophobic |
| S25 | CD2 | LEU- 259 | 3.93 | 0 | Hydrophobic |
| C23 | CB | ASP- 270 | 3.95 | 0 | Hydrophobic |
