sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 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 |
|---|---|
| C | 52 % |
| D | 48 % |
| B-Factor: | 22.328 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.437 | 540.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.25 | 53.75 |
| According to VolSite | |
| HET Code: | 09R |
|---|---|
| Formula: | C10H15BrN3 |
| Molecular weight: | 257.150 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 83.66 % |
| Polar Surface area: | 32.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -34.2445 | 84.2164 | 19.7954 |
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 |
| C6 | CH2 | TRP- 53 | 4.33 | 0 | Hydrophobic |
| N3 | OH | TYR- 89 | 2.65 | 157.37 | H-Bond (Ligand Donor) |
| BR1 | CB | ARG- 104 | 3.52 | 0 | Hydrophobic |
| BR1 | CG | LEU- 112 | 3.91 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 112 | 3.38 | 0 | Hydrophobic |
| C6 | CE | MET- 114 | 4.28 | 0 | Hydrophobic |
| C10 | CE | MET- 114 | 3.78 | 0 | Hydrophobic |
| C2 | CE | MET- 114 | 3.57 | 0 | Hydrophobic |
| C6 | CE2 | TRP- 143 | 3.26 | 0 | Hydrophobic |
| N3 | O | TRP- 143 | 3.22 | 149.86 | H-Bond (Ligand Donor) |
| C4 | CG2 | THR- 144 | 4.45 | 0 | Hydrophobic |
| BR1 | CG2 | THR- 144 | 3.86 | 0 | Hydrophobic |
| C9 | CD1 | TYR- 185 | 4.22 | 0 | Hydrophobic |
| C10 | SG | CYS- 187 | 3.84 | 0 | Hydrophobic |
| C3 | SG | CYS- 188 | 4.13 | 0 | Hydrophobic |
| C10 | SG | CYS- 188 | 4.42 | 0 | Hydrophobic |
| C9 | CE2 | TYR- 192 | 3.67 | 0 | Hydrophobic |
| N1 | O | HOH- 215 | 2.68 | 162.93 | H-Bond (Protein Donor) |
