sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.860 Å
X-ray
2009-08-12
| Name: | Aldehyde dehydrogenase, mitochondrial |
|---|---|
| ID: | ALDH2_HUMAN |
| AC: | P05091 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.2.1.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 9 % |
| F | 91 % |
| B-Factor: | 28.045 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.215 | 1333.125 |
| % Hydrophobic | % Polar |
|---|---|
| 53.16 | 46.84 |
| According to VolSite | |
| HET Code: | BXB |
|---|---|
| Formula: | C15H11Cl2NO3 |
| Molecular weight: | 324.159 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.4 % |
| Polar Surface area: | 47.56 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -6.11638 | 8.76681 | -44.8243 |
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 |
| C18 | CG1 | VAL- 120 | 4.49 | 0 | Hydrophobic |
| CL11 | SD | MET- 124 | 3.31 | 0 | Hydrophobic |
| C18 | SD | MET- 124 | 4.01 | 0 | Hydrophobic |
| C20 | CZ | PHE- 170 | 3.99 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 173 | 4.08 | 0 | Hydrophobic |
| C20 | CH2 | TRP- 177 | 3.94 | 0 | Hydrophobic |
| CL10 | CZ | PHE- 292 | 3.5 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 296 | 3.17 | 0 | Hydrophobic |
| C15 | SG | CYS- 301 | 3.74 | 0 | Hydrophobic |
| C15 | SG | CYS- 303 | 4.37 | 0 | Hydrophobic |
| N8 | O | ASP- 457 | 2.82 | 158.46 | H-Bond (Ligand Donor) |
| C14 | CB | ASP- 457 | 3.47 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 458 | 3.88 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 458 | 3.97 | 0 | Hydrophobic |
| CL11 | CB | PHE- 459 | 4.28 | 0 | Hydrophobic |
| C20 | CZ | PHE- 459 | 4.02 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 459 | 3.3 | 0 | Hydrophobic |
