3.400 Å
X-ray
2012-01-12
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 |
---|---|
B | 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) |
---|---|
1.541 | 401.625 |
% Hydrophobic | % Polar |
---|---|
72.27 | 27.73 |
According to VolSite |
HET Code: | 0HK |
---|---|
Formula: | C19H22NO4S2 |
Molecular weight: | 392.512 g/mol |
DrugBank ID: | DB01409 |
Buried Surface Area: | 81.28 % |
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 |
---|---|---|
-30.9478 | 13.6468 | -48.5319 |
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 | 3.63 | 0 | Hydrophobic |
C9 | CZ | TYR- 148 | 3.29 | 0 | Hydrophobic |
C6 | CB | SER- 151 | 3.86 | 0 | Hydrophobic |
C8 | CB | SER- 151 | 4.07 | 0 | Hydrophobic |
S37 | CG2 | THR- 234 | 3.63 | 0 | Hydrophobic |
S37 | CB | ALA- 235 | 4.45 | 0 | Hydrophobic |
S44 | CB | ALA- 238 | 3.53 | 0 | Hydrophobic |
C5 | CE3 | TRP- 503 | 4.35 | 0 | Hydrophobic |
C6 | CH2 | TRP- 503 | 3.5 | 0 | Hydrophobic |
C4 | CE1 | TYR- 506 | 4.12 | 0 | Hydrophobic |
O33 | ND2 | ASN- 507 | 3.39 | 129.73 | H-Bond (Protein Donor) |
O33 | OD1 | ASN- 507 | 2.88 | 140.12 | H-Bond (Ligand Donor) |
C4 | CE2 | TYR- 529 | 4.38 | 0 | Hydrophobic |
C9 | CZ | TYR- 529 | 4.02 | 0 | Hydrophobic |
C5 | SG | CYS- 532 | 3.96 | 0 | Hydrophobic |