sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2005-07-27
| Name: | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 |
|---|---|
| ID: | AT2A1_RABIT |
| AC: | P04191 |
| Organism: | Oryctolagus cuniculus |
| Reign: | Eukaryota |
| TaxID: | 9986 |
| EC Number: | 3.6.3.8 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 49.037 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.232 | 351.000 |
| % Hydrophobic | % Polar |
|---|---|
| 68.27 | 31.73 |
| According to VolSite | |
| HET Code: | BHQ |
|---|---|
| Formula: | C14H22O2 |
| Molecular weight: | 222.323 g/mol |
| DrugBank ID: | DB04638 |
| Buried Surface Area: | 63.6 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 4.683 | -13.556 | 11.1525 |
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 | CB | LEU- 61 | 4.03 | 0 | Hydrophobic |
| C1 | CB | LEU- 61 | 4.01 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 61 | 3.74 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 61 | 3.72 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 62 | 3.68 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 65 | 3.48 | 0 | Hydrophobic |
| C10 | CG2 | ILE- 97 | 4.3 | 0 | Hydrophobic |
| C8 | CB | ASN- 101 | 4.37 | 0 | Hydrophobic |
| C13 | CG | LEU- 253 | 3.91 | 0 | Hydrophobic |
| C12 | CD2 | PHE- 256 | 3.68 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 307 | 4.44 | 0 | Hydrophobic |
| C10 | CG2 | ILE- 307 | 4.02 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 307 | 3.84 | 0 | Hydrophobic |
| O2 | O | PRO- 308 | 2.64 | 172.17 | H-Bond (Ligand Donor) |
| C4 | CG | PRO- 308 | 4.46 | 0 | Hydrophobic |
| C12 | CG | PRO- 308 | 4.32 | 0 | Hydrophobic |
| C10 | CB | GLU- 309 | 4.43 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 311 | 4.29 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 311 | 3.74 | 0 | Hydrophobic |
| C3 | CG | PRO- 312 | 4 | 0 | Hydrophobic |
