sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.830 Å
X-ray
2014-05-14
| 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 |
|---|---|
| A | 50 % |
| E | 50 % |
| B-Factor: | 28.045 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.694 | 421.875 |
| % Hydrophobic | % Polar |
|---|---|
| 46.40 | 53.60 |
| According to VolSite | |
| HET Code: | 09P |
|---|---|
| Formula: | C12H20N3O |
| Molecular weight: | 222.307 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.05 % |
| 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 |
|---|---|---|
| -11.5192 | 38.8348 | -5.64344 |
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 |
| C5 | CZ3 | TRP- 53 | 3.94 | 0 | Hydrophobic |
| N1 | OH | TYR- 89 | 2.94 | 157.48 | H-Bond (Ligand Donor) |
| C7 | CB | HIS- 104 | 4.27 | 0 | Hydrophobic |
| C11 | CB | HIS- 104 | 4.03 | 0 | Hydrophobic |
| C12 | CB | GLN- 112 | 4.23 | 0 | Hydrophobic |
| C9 | CB | THR- 114 | 4.28 | 0 | Hydrophobic |
| N1 | O | TRP- 143 | 3.04 | 166.98 | H-Bond (Ligand Donor) |
| C5 | CE2 | TRP- 143 | 3.65 | 0 | Hydrophobic |
| C3 | CD1 | TYR- 185 | 4.19 | 0 | Hydrophobic |
| C8 | SG | CYS- 187 | 4.34 | 0 | Hydrophobic |
| C11 | SG | CYS- 187 | 4.39 | 0 | Hydrophobic |
| C4 | SG | CYS- 187 | 3.86 | 0 | Hydrophobic |
| C11 | SG | CYS- 188 | 3.83 | 0 | Hydrophobic |
| C3 | CZ | TYR- 192 | 3.47 | 0 | Hydrophobic |
| N3 | O | HOH- 2017 | 2.64 | 144.71 | H-Bond (Protein Donor) |
