sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.960 Å
X-ray
2011-12-13
| Name: | Replicase polyprotein 1a |
|---|---|
| ID: | R1A_CVHSA |
| AC: | P0C6U8 |
| Organism: | Human SARS coronavirus |
| Reign: | Viruses |
| TaxID: | 227859 |
| EC Number: | 3.4.19.12 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 42.144 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.089 | 604.125 |
| % Hydrophobic | % Polar |
|---|---|
| 41.34 | 58.66 |
| According to VolSite | |
| HET Code: | 0EN |
|---|---|
| Formula: | C26H31N3O3 |
| Molecular weight: | 433.543 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.68 % |
| Polar Surface area: | 75.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 23.5482 | -27.2521 | -2.29703 |
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 |
| C16 | CB | HIS- 41 | 3.86 | 0 | Hydrophobic |
| C17 | CB | HIS- 41 | 4.07 | 0 | Hydrophobic |
| C17 | SG | CYS- 44 | 4.08 | 0 | Hydrophobic |
| C15 | CB | MET- 49 | 3.85 | 0 | Hydrophobic |
| C17 | CG | MET- 49 | 3.96 | 0 | Hydrophobic |
| C12 | SD | MET- 49 | 4.07 | 0 | Hydrophobic |
| O1 | N | GLY- 143 | 2.94 | 159.59 | H-Bond (Protein Donor) |
| O3 | N | GLY- 143 | 3.36 | 129.25 | H-Bond (Protein Donor) |
| C9 | SG | CYS- 145 | 3.76 | 0 | Hydrophobic |
| N3 | NE2 | HIS- 163 | 2.81 | 162.36 | H-Bond (Protein Donor) |
| C9 | CB | MET- 165 | 4.17 | 0 | Hydrophobic |
| O2 | N | GLU- 166 | 2.87 | 167.82 | H-Bond (Protein Donor) |
| C20 | CB | GLU- 166 | 3.9 | 0 | Hydrophobic |
