sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2015-09-17
| Name: | Muscarinic acetylcholine receptor M4 |
|---|---|
| ID: | ACM4_HUMAN |
| AC: | P08173 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.386 | 340.875 |
| % Hydrophobic | % Polar |
|---|---|
| 66.34 | 33.66 |
| According to VolSite | |
| HET Code: | 0HK |
|---|---|
| Formula: | C19H22NO4S2 |
| Molecular weight: | 392.512 g/mol |
| DrugBank ID: | DB01409 |
| Buried Surface Area: | 86.42 % |
| 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 |
|---|---|---|
| 61.2372 | 0.218269 | 94.2698 |
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- 113 | 4.31 | 0 | Hydrophobic |
| C9 | CZ | TYR- 113 | 3.35 | 0 | Hydrophobic |
| C8 | CB | SER- 116 | 3.35 | 0 | Hydrophobic |
| S44 | CG2 | VAL- 120 | 4.32 | 0 | Hydrophobic |
| S37 | CG2 | THR- 199 | 3.65 | 0 | Hydrophobic |
| S37 | CB | ALA- 200 | 4.08 | 0 | Hydrophobic |
| S37 | CB | ALA- 203 | 4.49 | 0 | Hydrophobic |
| S44 | CB | ALA- 203 | 3.64 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 413 | 3.67 | 0 | Hydrophobic |
| C8 | CH2 | TRP- 413 | 4.23 | 0 | Hydrophobic |
| C4 | CE2 | TYR- 416 | 3.67 | 0 | Hydrophobic |
| O29 | ND2 | ASN- 417 | 2.89 | 132 | H-Bond (Protein Donor) |
| O33 | OD1 | ASN- 417 | 2.69 | 163.78 | H-Bond (Ligand Donor) |
| C4 | CE1 | TYR- 439 | 3.5 | 0 | Hydrophobic |
| C5 | SG | CYS- 442 | 3.94 | 0 | Hydrophobic |
| C6 | CB | CYS- 442 | 3.72 | 0 | Hydrophobic |
