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
2009-05-29
| 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: | 20.124 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.990 | 641.250 |
| % Hydrophobic | % Polar |
|---|---|
| 47.37 | 52.63 |
| According to VolSite | |
| HET Code: | 855 |
|---|---|
| Formula: | C19H15N5 |
| Molecular weight: | 313.356 g/mol |
| DrugBank ID: | DB07267 |
| Buried Surface Area: | 72.2 % |
| Polar Surface area: | 63.59 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 15.3616 | 66.7801 | 5.35808 |
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 |
| C13 | CD1 | ILE- 11 | 3.9 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 19 | 4.34 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 19 | 4.39 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 19 | 4.32 | 0 | Hydrophobic |
| C17 | CB | ALA- 30 | 3.78 | 0 | Hydrophobic |
| C5 | CB | ALA- 30 | 3.85 | 0 | Hydrophobic |
| N24 | NZ | LYS- 32 | 3 | 161.9 | H-Bond (Protein Donor) |
| C5 | CB | LYS- 32 | 3.88 | 0 | Hydrophobic |
| C1 | CE1 | TYR- 49 | 3.56 | 0 | Hydrophobic |
| C1 | CD1 | PHE- 62 | 4.11 | 0 | Hydrophobic |
| C1 | CB | LEU- 78 | 3.85 | 0 | Hydrophobic |
| C3 | CB | LEU- 78 | 3.66 | 0 | Hydrophobic |
| C3 | CB | SER- 80 | 3.58 | 0 | Hydrophobic |
| N15 | N | HIS- 83 | 2.79 | 170.14 | H-Bond (Protein Donor) |
| C21 | CB | ASN- 138 | 3.89 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 140 | 3.5 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 140 | 4.4 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 140 | 3.84 | 0 | Hydrophobic |
| C22 | CB | ASP- 151 | 3.55 | 0 | Hydrophobic |
| N7 | O | HOH- 1006 | 2.82 | 168.45 | H-Bond (Protein Donor) |
