sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2004-07-23
| 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: | 42.622 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.007 | 1022.625 |
| % Hydrophobic | % Polar |
|---|---|
| 41.91 | 58.09 |
| According to VolSite | |
| HET Code: | DBQ |
|---|---|
| Formula: | C11H12N5O2 |
| Molecular weight: | 246.245 g/mol |
| DrugBank ID: | DB04367 |
| Buried Surface Area: | 61.95 % |
| Polar Surface area: | 113.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 5 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 22.8874 | 14.8561 | 56.3353 |
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 |
| C7 | CG1 | VAL- 140 | 4.06 | 0 | Hydrophobic |
| C7 | CB | ALA- 156 | 3.9 | 0 | Hydrophobic |
| O2 | NZ | LYS- 158 | 2.67 | 168.27 | H-Bond (Protein Donor) |
| N2 | O | GLU- 206 | 2.99 | 165.72 | H-Bond (Ligand Donor) |
| O1 | N | ALA- 208 | 2.7 | 151.39 | H-Bond (Protein Donor) |
| N5 | OD1 | ASP- 270 | 3.21 | 168.93 | H-Bond (Ligand Donor) |
