sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2006-11-10
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 49.141 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 41 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.807 | 570.375 |
| % Hydrophobic | % Polar |
|---|---|
| 53.25 | 46.75 |
| According to VolSite | |
| HET Code: | 406 |
|---|---|
| Formula: | C30H32F3N8O |
| Molecular weight: | 577.623 g/mol |
| DrugBank ID: | DB11851 |
| Buried Surface Area: | 71.39 % |
| Polar Surface area: | 100.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 12.3555 | 96.1002 | 59.675 |
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 |
| C24 | CD2 | LEU- 248 | 3.61 | 0 | Hydrophobic |
| C31 | CD2 | LEU- 248 | 4.07 | 0 | Hydrophobic |
| C31 | CB | TYR- 253 | 4.09 | 0 | Hydrophobic |
| C31 | CG1 | VAL- 256 | 4.13 | 0 | Hydrophobic |
| C39 | CG1 | VAL- 256 | 4.05 | 0 | Hydrophobic |
| C24 | CB | ALA- 269 | 4.42 | 0 | Hydrophobic |
| C39 | CB | ALA- 269 | 4.05 | 0 | Hydrophobic |
| C35 | CD | LYS- 271 | 4.2 | 0 | Hydrophobic |
| C39 | CB | LYS- 271 | 3.45 | 0 | Hydrophobic |
| N40 | OE2 | GLU- 286 | 2.82 | 137.84 | H-Bond (Ligand Donor) |
| C2 | CG | GLU- 286 | 3.85 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 289 | 4.45 | 0 | Hydrophobic |
| C1 | SD | MET- 290 | 4.19 | 0 | Hydrophobic |
| C33 | CE | MET- 290 | 4.23 | 0 | Hydrophobic |
| C35 | SD | MET- 290 | 3.63 | 0 | Hydrophobic |
| C2 | CG | MET- 290 | 3.86 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 293 | 4.27 | 0 | Hydrophobic |
| F9 | CD1 | ILE- 293 | 3.24 | 0 | Hydrophobic |
| F10 | CD2 | LEU- 298 | 3.34 | 0 | Hydrophobic |
| F10 | CG1 | VAL- 299 | 4.37 | 0 | Hydrophobic |
| C33 | CG1 | VAL- 299 | 4.43 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 299 | 4.05 | 0 | Hydrophobic |
| C36 | CG2 | ILE- 313 | 3.53 | 0 | Hydrophobic |
| N32 | OG1 | THR- 315 | 3.08 | 141.26 | H-Bond (Ligand Donor) |
| C37 | CG2 | THR- 315 | 3.46 | 0 | Hydrophobic |
| N22 | N | MET- 318 | 2.69 | 163.26 | H-Bond (Protein Donor) |
| F9 | CD1 | LEU- 354 | 3.77 | 0 | Hydrophobic |
| F8 | CD2 | LEU- 354 | 3.67 | 0 | Hydrophobic |
| C14 | CD2 | PHE- 359 | 4.39 | 0 | Hydrophobic |
| N17 | O | ILE- 360 | 3.19 | 129.37 | H-Bond (Ligand Donor) |
| N17 | O | HIS- 361 | 3.2 | 138.87 | H-Bond (Ligand Donor) |
| C24 | CD1 | LEU- 370 | 4.07 | 0 | Hydrophobic |
| F8 | CG1 | VAL- 379 | 4.12 | 0 | Hydrophobic |
| F10 | CG1 | VAL- 379 | 3.85 | 0 | Hydrophobic |
| F8 | CB | ASP- 381 | 4.43 | 0 | Hydrophobic |
| C6 | CB | ASP- 381 | 3.57 | 0 | Hydrophobic |
| O42 | N | ASP- 381 | 2.83 | 156.22 | H-Bond (Protein Donor) |
