sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2009-05-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.540 | 6.540 | 6.540 | 0.000 | 6.540 | 1 |
| Name: | Amiloride-sensitive amine oxidase [copper-containing] |
|---|---|
| ID: | AOC1_HUMAN |
| AC: | P19801 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 95 % |
| B | 5 % |
| B-Factor: | 23.901 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.188 | 1329.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.24 | 50.76 |
| According to VolSite | |
| HET Code: | PNT |
|---|---|
| Formula: | C19H26N4O2 |
| Molecular weight: | 342.435 g/mol |
| DrugBank ID: | DB00738 |
| Buried Surface Area: | 65.28 % |
| Polar Surface area: | 121.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| -31.918 | -11.3561 | 72.7056 |
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 | CZ | TYR- 148 | 3.6 | 0 | Hydrophobic |
| C7 | CG2 | THR- 185 | 3.93 | 0 | Hydrophobic |
| C2 | CG2 | THR- 185 | 4.22 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 371 | 3.88 | 0 | Aromatic Face/Face |
| C9 | OD1 | ASP- 373 | 3.16 | 0 | Ionic (Ligand Cationic) |
| N1 | OD1 | ASP- 373 | 3.17 | 122.51 | H-Bond (Ligand Donor) |
| N1' | O | TRP- 376 | 2.98 | 173.78 | H-Bond (Ligand Donor) |
| C6 | CH2 | TRP- 376 | 3.44 | 0 | Hydrophobic |
| C10 | CZ3 | TRP- 376 | 3.51 | 0 | Hydrophobic |
| N1' | OG | SER- 380 | 2.89 | 156.05 | H-Bond (Ligand Donor) |
| C5' | CG1 | VAL- 381 | 3.56 | 0 | Hydrophobic |
| C7' | CE2 | PHE- 435 | 3.4 | 0 | Hydrophobic |
| C5 | CB | VAL- 458 | 4.47 | 0 | Hydrophobic |
| C7 | CE1 | TYR- 459 | 3.22 | 0 | Hydrophobic |
| C2 | CD2 | TYR- 459 | 3.31 | 0 | Hydrophobic |
| C10 | CD1 | TYR- 459 | 3.78 | 0 | Hydrophobic |
| C8' | CD1 | TYR- 459 | 3.55 | 0 | Hydrophobic |
| C1 | CB | TYR- 459 | 3.77 | 0 | Hydrophobic |
