sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.320 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 |
|---|---|
| H | 55 % |
| I | 45 % |
| B-Factor: | 20.677 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.296 | 1059.750 |
| % Hydrophobic | % Polar |
|---|---|
| 48.41 | 51.59 |
| According to VolSite | |
| HET Code: | 09Q |
|---|---|
| Formula: | C16H20N3 |
| Molecular weight: | 254.350 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.62 % |
| Polar Surface area: | 32.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 31.5689 | 68.993 | 4.76189 |
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 |
| C12 | CZ2 | TRP- 53 | 3.63 | 0 | Hydrophobic |
| C16 | CZ2 | TRP- 53 | 3.4 | 0 | Hydrophobic |
| N2 | OH | TYR- 89 | 2.56 | 146.24 | H-Bond (Ligand Donor) |
| C1 | CB | ARG- 104 | 3.79 | 0 | Hydrophobic |
| C4 | CG | ARG- 104 | 3.7 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 112 | 3.94 | 0 | Hydrophobic |
| C6 | CB | LEU- 112 | 3.9 | 0 | Hydrophobic |
| C6 | SD | MET- 114 | 4.36 | 0 | Hydrophobic |
| C9 | SD | MET- 114 | 4.34 | 0 | Hydrophobic |
| C16 | CE2 | TRP- 143 | 3.36 | 0 | Hydrophobic |
| N2 | O | TRP- 143 | 2.9 | 173.24 | H-Bond (Ligand Donor) |
| C12 | CZ | TYR- 185 | 4.1 | 0 | Hydrophobic |
| C13 | CE2 | TYR- 185 | 3.88 | 0 | Hydrophobic |
| C13 | CE2 | TYR- 192 | 3.52 | 0 | Hydrophobic |
| N3 | O | HOH- 221 | 2.91 | 164.68 | H-Bond (Protein Donor) |
