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
2008-04-03
| Name: | RAC-alpha serine/threonine-protein kinase |
|---|---|
| ID: | AKT1_HUMAN |
| AC: | P31749 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 96 % |
| C | 4 % |
| B-Factor: | 35.239 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.850 | 1083.375 |
| % Hydrophobic | % Polar |
|---|---|
| 45.79 | 54.21 |
| According to VolSite | |
| HET Code: | CQW |
|---|---|
| Formula: | C12H11ClN6 |
| Molecular weight: | 274.709 g/mol |
| DrugBank ID: | DB07585 |
| Buried Surface Area: | 76.13 % |
| Polar Surface area: | 73.48 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 5.99026 | 3.014 | 17.3449 |
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 |
| C15 | CB | LEU- 156 | 4.04 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 164 | 4.13 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 164 | 4.3 | 0 | Hydrophobic |
| C28 | CG2 | VAL- 164 | 3.97 | 0 | Hydrophobic |
| C15 | CB | VAL- 164 | 3.93 | 0 | Hydrophobic |
| C13 | CB | ALA- 177 | 3.81 | 0 | Hydrophobic |
| CL1 | SD | MET- 227 | 3.98 | 0 | Hydrophobic |
| N5 | O | GLU- 228 | 2.78 | 158.31 | H-Bond (Ligand Donor) |
| N8 | N | ALA- 230 | 2.99 | 171.9 | H-Bond (Protein Donor) |
| N22 | OE1 | GLU- 234 | 2.56 | 174.51 | H-Bond (Ligand Donor) |
| C13 | SD | MET- 281 | 4.07 | 0 | Hydrophobic |
| C18 | CE | MET- 281 | 3.75 | 0 | Hydrophobic |
| C28 | SD | MET- 281 | 4.23 | 0 | Hydrophobic |
| C13 | CG2 | THR- 291 | 4.23 | 0 | Hydrophobic |
| CL1 | CB | THR- 291 | 4.4 | 0 | Hydrophobic |
| C18 | CE1 | PHE- 438 | 4.26 | 0 | Hydrophobic |
