sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2010-04-30
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 17.345 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.234 | 1211.625 |
| % Hydrophobic | % Polar |
|---|---|
| 48.75 | 51.25 |
| According to VolSite | |
| HET Code: | A3F |
|---|---|
| Formula: | C20H20N2O4 |
| Molecular weight: | 352.384 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.49 % |
| Polar Surface area: | 86.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -15.2653 | -51.6004 | -8.59488 |
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 |
| CAF | CG1 | VAL- 214 | 3.64 | 0 | Hydrophobic |
| CAG | CB | VAL- 214 | 3.87 | 0 | Hydrophobic |
| CAT | CG2 | VAL- 214 | 3.96 | 0 | Hydrophobic |
| CAM | CG1 | VAL- 222 | 4.02 | 0 | Hydrophobic |
| CAL | CG1 | VAL- 222 | 3.87 | 0 | Hydrophobic |
| CAB | CB | ALA- 233 | 3.84 | 0 | Hydrophobic |
| CAL | CB | ALA- 233 | 3.74 | 0 | Hydrophobic |
| CAB | CB | LYS- 235 | 3.76 | 0 | Hydrophobic |
| CAC | CD | LYS- 235 | 4.1 | 0 | Hydrophobic |
| CAX | CB | LYS- 235 | 4.3 | 0 | Hydrophobic |
| CAZ | CD | LYS- 235 | 4.32 | 0 | Hydrophobic |
| CAC | CD2 | LEU- 263 | 4.05 | 0 | Hydrophobic |
| CAZ | CD2 | LEU- 263 | 4.09 | 0 | Hydrophobic |
| CAL | CD2 | LEU- 263 | 3.92 | 0 | Hydrophobic |
| CAC | CD2 | LEU- 281 | 3.9 | 0 | Hydrophobic |
| CAB | CG2 | THR- 283 | 3.48 | 0 | Hydrophobic |
| NAD | O | HIS- 284 | 2.89 | 147.49 | H-Bond (Ligand Donor) |
| NAN | N | HIS- 286 | 3.09 | 177.18 | H-Bond (Protein Donor) |
| CAJ | CD2 | LEU- 343 | 4.42 | 0 | Hydrophobic |
| CAM | CD2 | LEU- 343 | 3.83 | 0 | Hydrophobic |
| CAY | CD1 | LEU- 343 | 3.69 | 0 | Hydrophobic |
| CAA | CB | ALA- 353 | 4.1 | 0 | Hydrophobic |
| CAC | CB | ALA- 353 | 4.41 | 0 | Hydrophobic |
| CAW | CB | ALA- 353 | 4.09 | 0 | Hydrophobic |
| CAC | CB | ASP- 354 | 4.09 | 0 | Hydrophobic |
