sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2015-02-16
| Name: | Tyrosine-protein kinase |
|---|---|
| ID: | Q3ZC95_BOVIN |
| AC: | Q3ZC95 |
| Organism: | Bos taurus |
| Reign: | Eukaryota |
| TaxID: | 9913 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 17.037 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.141 | 725.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.98 | 53.02 |
| According to VolSite | |
| HET Code: | 746 |
|---|---|
| Formula: | C34H37N5O4 |
| Molecular weight: | 579.689 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.77 % |
| Polar Surface area: | 103.33 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -34.6836 | 27.3096 | -60.1826 |
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 |
| C9 | CB | LEU- 408 | 4.13 | 0 | Hydrophobic |
| C48 | CB | LEU- 408 | 3.81 | 0 | Hydrophobic |
| C51 | CD2 | LEU- 408 | 3.91 | 0 | Hydrophobic |
| C26 | CB | GLN- 412 | 3.77 | 0 | Hydrophobic |
| C34 | CB | GLN- 412 | 3.91 | 0 | Hydrophobic |
| C38 | CE2 | PHE- 413 | 4 | 0 | Hydrophobic |
| C9 | CB | VAL- 416 | 3.63 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 416 | 3.97 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 416 | 3.68 | 0 | Hydrophobic |
| C60 | CB | ALA- 428 | 3.27 | 0 | Hydrophobic |
| O22 | NZ | LYS- 430 | 2.73 | 156.31 | H-Bond (Protein Donor) |
| C60 | CG1 | VAL- 458 | 4.26 | 0 | Hydrophobic |
| O15 | N | MET- 477 | 2.78 | 166.08 | H-Bond (Protein Donor) |
| N47 | O | MET- 477 | 2.98 | 140.9 | H-Bond (Ligand Donor) |
| C42 | CB | ASP- 521 | 4.18 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 528 | 4.48 | 0 | Hydrophobic |
| C60 | CD1 | LEU- 528 | 3.63 | 0 | Hydrophobic |
| C42 | CB | ASP- 539 | 4.15 | 0 | Hydrophobic |
| C29 | CB | ASP- 539 | 4.33 | 0 | Hydrophobic |
| C38 | CB | MET- 542 | 4.04 | 0 | Hydrophobic |
| C38 | CG2 | THR- 543 | 4.42 | 0 | Hydrophobic |
| C42 | CG2 | THR- 543 | 4.3 | 0 | Hydrophobic |
| C38 | CG2 | VAL- 546 | 3.65 | 0 | Hydrophobic |
| C34 | CE2 | TYR- 551 | 3.82 | 0 | Hydrophobic |
| O22 | O | HOH- 1174 | 2.85 | 179.97 | H-Bond (Protein Donor) |
