sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2003-12-16
| Name: | TGF-beta receptor type-1 |
|---|---|
| ID: | TGFR1_HUMAN |
| AC: | P36897 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.30 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.354 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.357 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 57.14 | 42.86 |
| According to VolSite | |
| HET Code: | 580 |
|---|---|
| Formula: | C18H16FN3 |
| Molecular weight: | 293.338 g/mol |
| DrugBank ID: | DB04480 |
| Buried Surface Area: | 75.57 % |
| Polar Surface area: | 30.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 5.00018 | 16.1653 | 10.3231 |
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 |
| N30 | O | HOH- 20 | 2.78 | 179.97 | H-Bond (Protein Donor) |
| C20 | CD1 | ILE- 211 | 3.56 | 0 | Hydrophobic |
| C6 | CD | LYS- 213 | 4.37 | 0 | Hydrophobic |
| C26 | CG1 | VAL- 219 | 4.01 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 219 | 3.53 | 0 | Hydrophobic |
| C27 | CB | ALA- 230 | 4.16 | 0 | Hydrophobic |
| C19 | CB | ALA- 230 | 3.5 | 0 | Hydrophobic |
| C27 | CB | LYS- 232 | 3.81 | 0 | Hydrophobic |
| C35 | CE2 | TYR- 249 | 3.33 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 260 | 3.89 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 260 | 4.43 | 0 | Hydrophobic |
| C35 | CD2 | LEU- 260 | 4.1 | 0 | Hydrophobic |
| C35 | CD1 | PHE- 262 | 4.36 | 0 | Hydrophobic |
| C28 | CB | LEU- 278 | 4.16 | 0 | Hydrophobic |
| C35 | CD2 | LEU- 278 | 3.39 | 0 | Hydrophobic |
| C35 | CB | SER- 280 | 4.42 | 0 | Hydrophobic |
| C28 | CB | SER- 280 | 3.44 | 0 | Hydrophobic |
| F34 | CD1 | TYR- 282 | 3.33 | 0 | Hydrophobic |
| F34 | CB | HIS- 283 | 4.13 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 340 | 4.24 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 340 | 3.61 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 340 | 3.87 | 0 | Hydrophobic |
| C6 | CB | ASP- 351 | 3.82 | 0 | Hydrophobic |
