sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.840 Å
X-ray
2010-05-10
| Name: | Myosin-2 heavy chain |
|---|---|
| ID: | MYS2_DICDI |
| AC: | P08799 |
| Organism: | Dictyostelium discoideum |
| Reign: | Eukaryota |
| TaxID: | 44689 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| X | 100 % |
| B-Factor: | 17.204 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.918 | 934.875 |
| % Hydrophobic | % Polar |
|---|---|
| 48.01 | 51.99 |
| According to VolSite | |
| HET Code: | BIT |
|---|---|
| Formula: | C18H17N2O2 |
| Molecular weight: | 293.340 g/mol |
| DrugBank ID: | DB01944 |
| Buried Surface Area: | 75.66 % |
| Polar Surface area: | 54.51 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 21.6887 | 35.0397 | -39.2667 |
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 |
| O1 | N | GLY- 240 | 2.79 | 156.49 | H-Bond (Protein Donor) |
| C18 | CD2 | TYR- 261 | 3.52 | 0 | Hydrophobic |
| C3 | CB | TYR- 261 | 4.48 | 0 | Hydrophobic |
| C7 | CB | TYR- 261 | 3.5 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 262 | 3.69 | 0 | Hydrophobic |
| C12 | CB | LEU- 262 | 3.64 | 0 | Hydrophobic |
| C17 | CB | GLU- 264 | 4.47 | 0 | Hydrophobic |
| O2 | N | SER- 456 | 3.16 | 158.85 | H-Bond (Protein Donor) |
| C2 | CB | SER- 456 | 3.63 | 0 | Hydrophobic |
| C16 | CG | GLU- 467 | 3.61 | 0 | Hydrophobic |
| C13 | CB | CYS- 470 | 3.59 | 0 | Hydrophobic |
| C2 | CG1 | ILE- 471 | 3.76 | 0 | Hydrophobic |
| C6 | CG2 | THR- 474 | 3.67 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 630 | 4.01 | 0 | Hydrophobic |
| C9 | CE1 | TYR- 634 | 3.25 | 0 | Hydrophobic |
| C8 | CB | GLN- 637 | 4.02 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 638 | 4.41 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 641 | 3.5 | 0 | Hydrophobic |
