sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2003-07-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.300 | 8.300 | 8.300 | 0.000 | 8.300 | 1 |
| 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: | 16.853 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.302 | 543.375 |
| % Hydrophobic | % Polar |
|---|---|
| 52.80 | 47.20 |
| According to VolSite | |
| HET Code: | PY1 |
|---|---|
| Formula: | C17H12N4 |
| Molecular weight: | 272.304 g/mol |
| DrugBank ID: | DB03921 |
| Buried Surface Area: | 75.85 % |
| Polar Surface area: | 54.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 4.41024 | 8.84048 | 4.28324 |
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 |
| N12 | O | HOH- 5 | 3.04 | 179.96 | H-Bond (Protein Donor) |
| C31 | CG2 | ILE- 211 | 4.17 | 0 | Hydrophobic |
| C30 | CG2 | ILE- 211 | 3.53 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 219 | 3.78 | 0 | Hydrophobic |
| C28 | CG1 | VAL- 219 | 4.43 | 0 | Hydrophobic |
| C25 | CB | ALA- 230 | 3.95 | 0 | Hydrophobic |
| C16 | CB | ALA- 230 | 3.56 | 0 | Hydrophobic |
| C14 | CB | LYS- 232 | 3.7 | 0 | Hydrophobic |
| C25 | CD2 | LEU- 260 | 3.53 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 278 | 3.75 | 0 | Hydrophobic |
| C14 | CB | SER- 280 | 3.67 | 0 | Hydrophobic |
| N23 | N | HIS- 283 | 3.11 | 154.7 | H-Bond (Protein Donor) |
| C31 | CB | HIS- 283 | 4.46 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 340 | 3.34 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 340 | 3.6 | 0 | Hydrophobic |
| N4 | OD2 | ASP- 351 | 2.7 | 132.5 | H-Bond (Ligand Donor) |
| N4 | OD1 | ASP- 351 | 3.21 | 128.65 | H-Bond (Ligand Donor) |
