sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.420 Å
X-ray
2012-02-29
| 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: | 26.344 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.817 | 1208.250 |
| % Hydrophobic | % Polar |
|---|---|
| 41.90 | 58.10 |
| According to VolSite | |
| HET Code: | IYZ |
|---|---|
| Formula: | C18H19N4O |
| Molecular weight: | 307.370 g/mol |
| DrugBank ID: | DB04715 |
| Buried Surface Area: | 59.52 % |
| Polar Surface area: | 60.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -6.22957 | -23.071 | 16.1166 |
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 |
| CAV | CZ | TYR- 219 | 4.49 | 0 | Hydrophobic |
| CAL | CG2 | VAL- 222 | 3.89 | 0 | Hydrophobic |
| CAR | CG1 | VAL- 222 | 4.09 | 0 | Hydrophobic |
| CAE | CB | ALA- 233 | 3.6 | 0 | Hydrophobic |
| CAC | CB | LYS- 235 | 4.29 | 0 | Hydrophobic |
| CAD | CD | LYS- 235 | 4.19 | 0 | Hydrophobic |
| CAC | CD2 | LEU- 263 | 3.53 | 0 | Hydrophobic |
| CAE | CB | THR- 283 | 4.21 | 0 | Hydrophobic |
| CAC | CG2 | THR- 283 | 3.81 | 0 | Hydrophobic |
| NAM | N | HIS- 286 | 2.95 | 171.72 | H-Bond (Protein Donor) |
| CAK | CB | SER- 290 | 3.63 | 0 | Hydrophobic |
| CAA | CD1 | LEU- 343 | 4.08 | 0 | Hydrophobic |
| CAI | CD1 | LEU- 343 | 3.43 | 0 | Hydrophobic |
| CAA | CB | ALA- 353 | 3.27 | 0 | Hydrophobic |
| CAQ | CB | ALA- 353 | 3.9 | 0 | Hydrophobic |
