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
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 |
|---|---|
| B | 100 % |
| B-Factor: | 24.096 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.958 | 428.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.48 | 42.52 |
| According to VolSite | |
| HET Code: | GIN |
|---|---|
| Formula: | C23H22F3N3O2 |
| Molecular weight: | 429.435 g/mol |
| DrugBank ID: | DB07831 |
| Buried Surface Area: | 78.15 % |
| Polar Surface area: | 70.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 10.4032 | 98.3079 | 50.9673 |
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 |
| C32 | CG1 | VAL- 256 | 4.34 | 0 | Hydrophobic |
| C05 | CG1 | VAL- 256 | 4.26 | 0 | Hydrophobic |
| C05 | CB | ALA- 269 | 4.34 | 0 | Hydrophobic |
| C04 | CB | LYS- 271 | 3.35 | 0 | Hydrophobic |
| N13 | OE2 | GLU- 286 | 2.79 | 140.96 | H-Bond (Ligand Donor) |
| C21 | CG | GLU- 286 | 3.46 | 0 | Hydrophobic |
| C30 | CG1 | VAL- 289 | 4.02 | 0 | Hydrophobic |
| C21 | SD | MET- 290 | 4.23 | 0 | Hydrophobic |
| C01 | CE | MET- 290 | 4.15 | 0 | Hydrophobic |
| C02 | SD | MET- 290 | 3.78 | 0 | Hydrophobic |
| C17 | CE | MET- 290 | 4.16 | 0 | Hydrophobic |
| C30 | CD1 | ILE- 293 | 4.08 | 0 | Hydrophobic |
| F28 | CD1 | ILE- 293 | 3.24 | 0 | Hydrophobic |
| F28 | CD2 | LEU- 298 | 3.38 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 299 | 4.33 | 0 | Hydrophobic |
| F27 | CG1 | VAL- 299 | 3.73 | 0 | Hydrophobic |
| C03 | CG2 | ILE- 313 | 3.57 | 0 | Hydrophobic |
| C03 | CG2 | THR- 315 | 3.58 | 0 | Hydrophobic |
| N37 | O | GLU- 316 | 3.15 | 161.17 | H-Bond (Ligand Donor) |
| O41 | N | MET- 318 | 2.8 | 160.53 | H-Bond (Protein Donor) |
| C31 | CD2 | LEU- 354 | 4.16 | 0 | Hydrophobic |
| F28 | CD2 | LEU- 354 | 4.3 | 0 | Hydrophobic |
| F29 | CD1 | LEU- 354 | 4.48 | 0 | Hydrophobic |
| C31 | CB | PHE- 359 | 3.97 | 0 | Hydrophobic |
| F29 | CG1 | VAL- 379 | 3.65 | 0 | Hydrophobic |
| C32 | CB | ALA- 380 | 4.46 | 0 | Hydrophobic |
| O14 | N | ASP- 381 | 2.82 | 153.44 | H-Bond (Protein Donor) |
| C21 | CB | ASP- 381 | 3.68 | 0 | Hydrophobic |
| C32 | CG | PHE- 382 | 4.11 | 0 | Hydrophobic |
