sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.170 Å
X-ray
2013-07-31
| Name: | Activin receptor type-1 |
|---|---|
| ID: | ACVR1_HUMAN |
| AC: | Q04771 |
| 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: | 30.136 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.241 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 54.42 | 45.58 |
| According to VolSite | |
| HET Code: | TAK |
|---|---|
| Formula: | C24H26N5O |
| Molecular weight: | 400.496 g/mol |
| DrugBank ID: | DB08597 |
| Buried Surface Area: | 54.43 % |
| Polar Surface area: | 56.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -49.6667 | 11.2217 | 17.1427 |
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 | CG1 | VAL- 214 | 3.86 | 0 | Hydrophobic |
| C10 | CB | VAL- 214 | 3.74 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 214 | 3.71 | 0 | Hydrophobic |
| C12 | CB | VAL- 214 | 4.03 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 222 | 4.34 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 222 | 4.13 | 0 | Hydrophobic |
| C21 | CB | ALA- 233 | 4.09 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 263 | 3.45 | 0 | Hydrophobic |
| C21 | CG2 | THR- 283 | 4.21 | 0 | Hydrophobic |
| N4 | N | HIS- 286 | 3.12 | 160.74 | H-Bond (Protein Donor) |
| C20 | CD1 | LEU- 343 | 3.87 | 0 | Hydrophobic |
| N5 | O | HOH- 2027 | 3.23 | 163.32 | H-Bond (Protein Donor) |
