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
2015-07-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.920 | 10.400 | 10.400 | 0.480 | 10.890 | 2 |
| Name: | Muscarinic acetylcholine receptor M1 |
|---|---|
| ID: | ACM1_HUMAN |
| AC: | P11229 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.048 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 57.29 | 42.71 |
| According to VolSite | |
| HET Code: | 0HK |
|---|---|
| Formula: | C19H22NO4S2 |
| Molecular weight: | 392.512 g/mol |
| DrugBank ID: | DB01409 |
| Buried Surface Area: | 85.17 % |
| 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 |
|---|---|---|
| -11.8023 | -14.0362 | 38.2863 |
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 |
| C4 | CZ | TYR- 106 | 4.37 | 0 | Hydrophobic |
| C9 | CZ | TYR- 106 | 3.42 | 0 | Hydrophobic |
| C8 | CB | SER- 109 | 3.3 | 0 | Hydrophobic |
| S37 | CB | THR- 192 | 4.18 | 0 | Hydrophobic |
| S37 | CB | ALA- 193 | 3.95 | 0 | Hydrophobic |
| S44 | CB | ALA- 196 | 3.66 | 0 | Hydrophobic |
| S44 | CB | PHE- 197 | 4.32 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 378 | 3.71 | 0 | Hydrophobic |
| C8 | CH2 | TRP- 378 | 4.2 | 0 | Hydrophobic |
| C4 | CE2 | TYR- 381 | 3.84 | 0 | Hydrophobic |
| C5 | CD2 | TYR- 381 | 3.86 | 0 | Hydrophobic |
| O29 | ND2 | ASN- 382 | 2.93 | 142.26 | H-Bond (Protein Donor) |
| O33 | OD1 | ASN- 382 | 2.66 | 153.92 | H-Bond (Ligand Donor) |
| C4 | CE2 | TYR- 404 | 3.6 | 0 | Hydrophobic |
| C6 | SG | CYS- 407 | 3.7 | 0 | Hydrophobic |
