sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2015-10-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.700 | 5.700 | 5.700 | 0.000 | 5.700 | 2 |
| 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: | 23.879 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.218 | 513.000 |
| % Hydrophobic | % Polar |
|---|---|
| 53.95 | 46.05 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 64.4 % |
| Polar Surface area: | 74.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 8 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -14.3754 | -16.0694 | 9.59394 |
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 |
| C25 | CG2 | VAL- 211 | 4.3 | 0 | Hydrophobic |
| C1 | CB | VAL- 211 | 4.07 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 211 | 3.82 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 219 | 3.97 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 219 | 3.67 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 219 | 3.85 | 0 | Hydrophobic |
| C7 | CB | ALA- 230 | 4.34 | 0 | Hydrophobic |
| C14 | CD | LYS- 232 | 4.23 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 260 | 4.04 | 0 | Hydrophobic |
| N1 | O | ASP- 281 | 2.91 | 159.74 | H-Bond (Ligand Donor) |
| O5 | N | HIS- 283 | 2.77 | 175.12 | H-Bond (Protein Donor) |
| C27 | CB | ASN- 287 | 4.24 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 340 | 3.76 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 340 | 3.68 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 340 | 3.93 | 0 | Hydrophobic |
| C12 | SG | CYS- 350 | 4.23 | 0 | Hydrophobic |
| C15 | SG | CYS- 350 | 4.49 | 0 | Hydrophobic |
| C27 | SG | CYS- 350 | 3.63 | 0 | Hydrophobic |
| C13 | CB | CYS- 350 | 4.05 | 0 | Hydrophobic |
| C15 | CB | ASP- 351 | 3.66 | 0 | Hydrophobic |
