sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.700 Å
X-ray
2014-07-15
| Name: | Muscarinic acetylcholine receptor M3 |
|---|---|
| ID: | ACM3_RAT |
| AC: | P08483 |
| Organism: | Rattus norvegicus |
| Reign: | Eukaryota |
| TaxID: | 10116 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.411 | 486.000 |
| % Hydrophobic | % Polar |
|---|---|
| 59.72 | 40.28 |
| According to VolSite | |
| HET Code: | 3C0 |
|---|---|
| Formula: | C18H24NO4 |
| Molecular weight: | 318.387 g/mol |
| DrugBank ID: | DB11315 |
| Buried Surface Area: | 76.21 % |
| Polar Surface area: | 59.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -50.3684 | -3.74535 | 2.78148 |
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 |
| C14 | CZ | TYR- 148 | 4.42 | 0 | Hydrophobic |
| C16 | CZ | TYR- 148 | 3.87 | 0 | Hydrophobic |
| C08 | CD2 | TYR- 148 | 3.41 | 0 | Hydrophobic |
| C17 | CB | SER- 151 | 3.68 | 0 | Hydrophobic |
| O18 | OG | SER- 151 | 2.69 | 165.5 | H-Bond (Protein Donor) |
| C07 | CB | ASN- 152 | 4.13 | 0 | Hydrophobic |
| C10 | CB | ALA- 235 | 3.79 | 0 | Hydrophobic |
| C06 | CB | ALA- 238 | 3.49 | 0 | Hydrophobic |
| C17 | CH2 | TRP- 503 | 3.78 | 0 | Hydrophobic |
| C23 | CE2 | TRP- 503 | 4.01 | 0 | Hydrophobic |
| C13 | CD2 | TYR- 506 | 4.18 | 0 | Hydrophobic |
| C14 | CZ | TYR- 506 | 3.94 | 0 | Hydrophobic |
| C14 | CE2 | TYR- 529 | 3.88 | 0 | Hydrophobic |
| C13 | SG | CYS- 532 | 4.42 | 0 | Hydrophobic |
| C23 | CB | CYS- 532 | 3.49 | 0 | Hydrophobic |
