sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.660 Å
X-ray
2014-12-03
| Name: | Large structural protein |
|---|---|
| ID: | Q91L20_9MONO |
| AC: | Q91L20 |
| Organism: | Human metapneumovirus |
| Reign: | Viruses |
| TaxID: | 162145 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 79.121 |
|---|---|
| Number of residues: | 44 |
| Including | |
| Standard Amino Acids: | 42 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.006 | 789.750 |
| % Hydrophobic | % Polar |
|---|---|
| 30.34 | 69.66 |
| According to VolSite | |
| HET Code: | SAM |
|---|---|
| Formula: | C15H23N6O5S |
| Molecular weight: | 399.445 g/mol |
| DrugBank ID: | DB00118 |
| Buried Surface Area: | 72.99 % |
| Polar Surface area: | 189.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 25.9772 | -13.2449 | 9.45515 |
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 |
| O | OG | SER- 1668 | 2.73 | 141.03 | H-Bond (Protein Donor) |
| OXT | OG1 | THR- 1670 | 3.5 | 120.54 | H-Bond (Protein Donor) |
| CB | CB | THR- 1670 | 4.38 | 0 | Hydrophobic |
| N | OE1 | GLU- 1697 | 3.05 | 155.3 | H-Bond (Ligand Donor) |
| N | OE1 | GLU- 1697 | 3.05 | 0 | Ionic (Ligand Cationic) |
| N | OE2 | GLU- 1697 | 3.3 | 0 | Ionic (Ligand Cationic) |
| O | N | GLY- 1700 | 3.33 | 126.78 | H-Bond (Protein Donor) |
| OXT | N | ASN- 1701 | 2.77 | 127.68 | H-Bond (Protein Donor) |
| OXT | N | TRP- 1702 | 3.07 | 155.64 | H-Bond (Protein Donor) |
| C1' | CB | LEU- 1720 | 4.44 | 0 | Hydrophobic |
| N3 | N | LEU- 1720 | 3.32 | 147.6 | H-Bond (Protein Donor) |
| N6 | OD1 | ASP- 1755 | 2.9 | 141.84 | H-Bond (Ligand Donor) |
| N1 | N | ALA- 1756 | 3 | 161.25 | H-Bond (Protein Donor) |
| N | OD2 | ASP- 1779 | 2.78 | 168.13 | H-Bond (Ligand Donor) |
| N | OD2 | ASP- 1779 | 2.78 | 0 | Ionic (Ligand Cationic) |
| CG | CB | ASP- 1779 | 4.08 | 0 | Hydrophobic |
| C5' | CB | GLU- 1781 | 4.01 | 0 | Hydrophobic |
