sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.570 Å
X-ray
2014-07-15
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.520 | 9.520 | 9.520 | 0.000 | 9.520 | 1 |
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.345 | 870.750 |
| % Hydrophobic | % Polar |
|---|---|
| 50.39 | 49.61 |
| According to VolSite | |
| HET Code: | 0HK |
|---|---|
| Formula: | C19H22NO4S2 |
| Molecular weight: | 392.512 g/mol |
| DrugBank ID: | DB01409 |
| Buried Surface Area: | 74.21 % |
| Polar Surface area: | 115.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 6.67881 | 24.8899 | 344.836 |
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 |
| C8 | CE2 | TYR- 148 | 3.8 | 0 | Hydrophobic |
| C9 | CZ | TYR- 148 | 3.58 | 0 | Hydrophobic |
| C6 | CB | SER- 151 | 4.47 | 0 | Hydrophobic |
| C8 | CB | SER- 151 | 4.37 | 0 | Hydrophobic |
| S37 | CG2 | THR- 231 | 4.26 | 0 | Hydrophobic |
| S37 | CB | ALA- 235 | 4.05 | 0 | Hydrophobic |
| S44 | CB | ALA- 238 | 3.93 | 0 | Hydrophobic |
| S44 | CB | PHE- 239 | 4.44 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 503 | 3.46 | 0 | Hydrophobic |
| C4 | CE2 | TYR- 506 | 3.91 | 0 | Hydrophobic |
| C5 | CD2 | TYR- 506 | 4.02 | 0 | Hydrophobic |
| O29 | ND2 | ASN- 507 | 3.16 | 135.56 | H-Bond (Protein Donor) |
| O33 | OD1 | ASN- 507 | 2.74 | 148.57 | H-Bond (Ligand Donor) |
| C4 | CE1 | TYR- 529 | 3.95 | 0 | Hydrophobic |
| C9 | CE1 | TYR- 529 | 3.95 | 0 | Hydrophobic |
| C4 | SG | CYS- 532 | 3.95 | 0 | Hydrophobic |
