sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2006-08-09
| 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 | 100 % |
| B-Factor: | 19.827 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.444 | 418.500 |
| % Hydrophobic | % Polar |
|---|---|
| 69.35 | 30.65 |
| According to VolSite | |
| HET Code: | JIN |
|---|---|
| Formula: | C21H15Cl2FN4O |
| Molecular weight: | 429.274 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.3 % |
| Polar Surface area: | 58.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 16.1955 | 14.5872 | 3.93814 |
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 |
| C31 | CB | LEU- 248 | 4.23 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 248 | 4.02 | 0 | Hydrophobic |
| C27 | CD1 | LEU- 248 | 3.92 | 0 | Hydrophobic |
| C29 | CD2 | LEU- 248 | 3.86 | 0 | Hydrophobic |
| C13 | CD1 | TYR- 253 | 3.32 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 256 | 4.03 | 0 | Hydrophobic |
| CL4 | CG1 | VAL- 256 | 3.83 | 0 | Hydrophobic |
| C01 | CB | ALA- 269 | 3.53 | 0 | Hydrophobic |
| CL4 | CB | ALA- 269 | 3.85 | 0 | Hydrophobic |
| C16 | CD | LYS- 271 | 4.45 | 0 | Hydrophobic |
| CL4 | CB | LYS- 271 | 3.71 | 0 | Hydrophobic |
| C15 | CE | MET- 290 | 4 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 299 | 4.5 | 0 | Hydrophobic |
| CL5 | CB | VAL- 299 | 4.01 | 0 | Hydrophobic |
| C17 | CG2 | ILE- 313 | 3.78 | 0 | Hydrophobic |
| CL4 | CG2 | THR- 315 | 3.92 | 0 | Hydrophobic |
| C18 | CG2 | THR- 315 | 3.54 | 0 | Hydrophobic |
| N08 | O | MET- 318 | 2.92 | 159.95 | H-Bond (Ligand Donor) |
| N03 | N | MET- 318 | 2.99 | 170.48 | H-Bond (Protein Donor) |
| C13 | CD1 | LEU- 370 | 4.38 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 370 | 4.15 | 0 | Hydrophobic |
| C01 | CD1 | LEU- 370 | 3.68 | 0 | Hydrophobic |
| CL5 | CD1 | LEU- 370 | 4.49 | 0 | Hydrophobic |
| CL5 | CB | ALA- 380 | 3.52 | 0 | Hydrophobic |
| C15 | CB | PHE- 382 | 4 | 0 | Hydrophobic |
| CL5 | CD2 | PHE- 382 | 3.74 | 0 | Hydrophobic |
| O14 | O | HOH- 774 | 2.95 | 170.7 | H-Bond (Protein Donor) |
