sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2006-08-08
| Name: | Tyrosine-protein kinase ABL1 |
|---|---|
| ID: | ABL1_HUMAN |
| AC: | P00519 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.10.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 43 % |
| C | 57 % |
| B-Factor: | 82.442 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.197 | 978.750 |
| % Hydrophobic | % Polar |
|---|---|
| 42.41 | 57.59 |
| According to VolSite | |
| HET Code: | 4ST |
|---|---|
| Formula: | C28H31N4O3 |
| Molecular weight: | 471.571 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.39 % |
| Polar Surface area: | 74.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 8 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 45.8412 | -0.988286 | 6.20717 |
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 |
| CAL | CZ3 | TRP- 235 | 3.5 | 0 | Hydrophobic |
| CAC | CZ3 | TRP- 261 | 3.81 | 0 | Hydrophobic |
| CAC | CE2 | TYR- 264 | 3.62 | 0 | Hydrophobic |
| CAF | CB | TYR- 264 | 4.48 | 0 | Hydrophobic |
| CAK | CG | GLN- 300 | 4.39 | 0 | Hydrophobic |
| CBE | CB | LEU- 302 | 4.22 | 0 | Hydrophobic |
| CAC | CD1 | LEU- 302 | 4.39 | 0 | Hydrophobic |
| CBB | CD2 | LEU- 302 | 3.97 | 0 | Hydrophobic |
| CAB | CZ | PHE- 497 | 4.11 | 0 | Hydrophobic |
| CAB | CB | SER- 500 | 4.45 | 0 | Hydrophobic |
| NAO | OXT | SER- 500 | 3.66 | 0 | Ionic (Ligand Cationic) |
| NAO | O | SER- 500 | 3.28 | 0 | Ionic (Ligand Cationic) |
| NAO | O | SER- 500 | 3.28 | 163.28 | H-Bond (Ligand Donor) |
