sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.660 Å
X-ray
1996-11-08
| Name: | Alcohol dehydrogenase E chain |
|---|---|
| ID: | ADH1E_HORSE |
| AC: | P00327 |
| Organism: | Equus caballus |
| Reign: | Eukaryota |
| TaxID: | 9796 |
| EC Number: | 1.1.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 92 % |
| D | 8 % |
| B-Factor: | 9.952 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.088 | 459.000 |
| % Hydrophobic | % Polar |
|---|---|
| 57.35 | 42.65 |
| According to VolSite | |
| HET Code: | SSB |
|---|---|
| Formula: | C8H16OS |
| Molecular weight: | 160.277 g/mol |
| DrugBank ID: | DB02871 |
| Buried Surface Area: | 73.65 % |
| Polar Surface area: | 36.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 19.8641 | 1.4732 | 12.4437 |
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 |
| O6 | OG | SER- 48 | 2.64 | 159.33 | H-Bond (Protein Donor) |
| C5 | CB | SER- 48 | 3.69 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 57 | 4.25 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 57 | 3.23 | 0 | Hydrophobic |
| C2 | CE1 | PHE- 93 | 3.79 | 0 | Hydrophobic |
| C5 | CE1 | PHE- 93 | 4.09 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 116 | 4.18 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 116 | 3.75 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 141 | 3.47 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 294 | 4.13 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 294 | 3.78 | 0 | Hydrophobic |
| C10 | CE | MET- 306 | 3.54 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 309 | 3.84 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 318 | 3.99 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 318 | 4.46 | 0 | Hydrophobic |
| O6 | ZN | ZN- 375 | 2.22 | 0 | Metal Acceptor |
| C2 | C3N | NAD- 377 | 3.32 | 0 | Hydrophobic |
