sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.470 Å
X-ray
2011-10-17
| Name: | Acetylcholine-binding protein |
|---|---|
| ID: | ACHP_LYMST |
| AC: | P58154 |
| Organism: | Lymnaea stagnalis |
| Reign: | Eukaryota |
| TaxID: | 6523 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| G | 55 % |
| H | 45 % |
| B-Factor: | 26.360 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.581 | 583.875 |
| % Hydrophobic | % Polar |
|---|---|
| 45.66 | 54.34 |
| According to VolSite | |
| HET Code: | 09P |
|---|---|
| Formula: | C12H20N3O |
| Molecular weight: | 222.307 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.39 % |
| Polar Surface area: | 41.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 83.8303 | 131.717 | 34.9173 |
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 |
| C4 | CZ3 | TRP- 53 | 4.12 | 0 | Hydrophobic |
| C5 | CH2 | TRP- 53 | 4.2 | 0 | Hydrophobic |
| N1 | OH | TYR- 89 | 2.72 | 151.21 | H-Bond (Ligand Donor) |
| C12 | CG | ARG- 104 | 4.15 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 112 | 3.61 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 112 | 3.51 | 0 | Hydrophobic |
| C4 | CE | MET- 114 | 3.52 | 0 | Hydrophobic |
| C5 | CE | MET- 114 | 4.14 | 0 | Hydrophobic |
| C9 | CE | MET- 114 | 3.3 | 0 | Hydrophobic |
| N1 | O | TRP- 143 | 2.93 | 167.23 | H-Bond (Ligand Donor) |
| C5 | CE2 | TRP- 143 | 3.33 | 0 | Hydrophobic |
| C3 | CD1 | TYR- 185 | 4.1 | 0 | Hydrophobic |
| C4 | SG | CYS- 187 | 4.23 | 0 | Hydrophobic |
| C4 | SG | CYS- 188 | 3.92 | 0 | Hydrophobic |
| C3 | CZ | TYR- 192 | 3.72 | 0 | Hydrophobic |
| C11 | CZ | TYR- 192 | 4.28 | 0 | Hydrophobic |
| N3 | O | HOH- 231 | 2.67 | 144.9 | H-Bond (Protein Donor) |
