sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2012-09-21
| Name: | Aldehyde dehydrogenase, dimeric NADP-preferring |
|---|---|
| ID: | AL3A1_HUMAN |
| AC: | P30838 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 3 % |
| G | 97 % |
| B-Factor: | 52.581 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.314 | 1198.125 |
| % Hydrophobic | % Polar |
|---|---|
| 53.24 | 46.76 |
| According to VolSite | |
| HET Code: | 04T |
|---|---|
| Formula: | C15H15N3O5S |
| Molecular weight: | 349.362 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.8 % |
| Polar Surface area: | 129.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 68.235 | -20.372 | -7.51158 |
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 |
| N14 | O | GLU- 61 | 3.03 | 127.17 | H-Bond (Ligand Donor) |
| C16 | CB | GLU- 61 | 3.82 | 0 | Hydrophobic |
| C17 | CG | GLU- 61 | 3.93 | 0 | Hydrophobic |
| C23 | CZ | TYR- 65 | 3.81 | 0 | Hydrophobic |
| C19 | CE1 | TYR- 65 | 3.15 | 0 | Hydrophobic |
| O8 | ND2 | ASN- 114 | 3.38 | 138.43 | H-Bond (Protein Donor) |
| C5 | CB | TYR- 115 | 4.46 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 115 | 3.91 | 0 | Aromatic Face/Face |
| C5 | CD1 | LEU- 119 | 4.27 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 119 | 3.83 | 0 | Hydrophobic |
| C16 | SD | MET- 237 | 3.97 | 0 | Hydrophobic |
| C17 | CE | MET- 237 | 3.64 | 0 | Hydrophobic |
| C1 | CG2 | THR- 242 | 3.44 | 0 | Hydrophobic |
| O8 | N | CYS- 243 | 3.36 | 160.05 | H-Bond (Protein Donor) |
| C10 | CB | CYS- 243 | 4.15 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 244 | 3.83 | 0 | Hydrophobic |
| O9 | N | VAL- 244 | 3.04 | 132.16 | H-Bond (Protein Donor) |
| C2 | CG2 | ILE- 391 | 3.95 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 391 | 4.18 | 0 | Hydrophobic |
| C23 | CG1 | VAL- 392 | 3.71 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 394 | 3.93 | 0 | Hydrophobic |
| C1 | CD1 | ILE- 394 | 3.53 | 0 | Hydrophobic |
| C19 | CB | THR- 395 | 4.4 | 0 | Hydrophobic |
| C20 | CG2 | THR- 395 | 3.39 | 0 | Hydrophobic |
| C23 | CG2 | THR- 395 | 3.35 | 0 | Hydrophobic |
| C10 | CZ | PHE- 401 | 3.59 | 0 | Hydrophobic |
