sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.260 Å
X-ray
2016-06-18
| 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 | 91 % |
| B | 9 % |
| B-Factor: | 12.709 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.351 | 1049.625 |
| % Hydrophobic | % Polar |
|---|---|
| 49.20 | 50.80 |
| According to VolSite | |
| HET Code: | PFB |
|---|---|
| Formula: | C7H3F5O |
| Molecular weight: | 198.090 g/mol |
| DrugBank ID: | DB01711 |
| Buried Surface Area: | 66.24 % |
| Polar Surface area: | 20.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 18.8545 | -14.2595 | -0.596 |
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 |
| O1 | OG | SER- 48 | 2.54 | 156.99 | H-Bond (Ligand Donor) |
| C1 | CB | SER- 48 | 3.86 | 0 | Hydrophobic |
| F6 | CB | SER- 48 | 3.22 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 57 | 3.51 | 0 | Hydrophobic |
| F5 | CD1 | LEU- 57 | 3.77 | 0 | Hydrophobic |
| C7 | CZ | PHE- 93 | 3.59 | 0 | Hydrophobic |
| F2 | CE1 | PHE- 93 | 4.5 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 116 | 3.67 | 0 | Hydrophobic |
| F5 | CZ | PHE- 140 | 3.28 | 0 | Hydrophobic |
| F6 | CZ | PHE- 140 | 4.03 | 0 | Hydrophobic |
| F5 | CD1 | LEU- 141 | 3.23 | 0 | Hydrophobic |
| C7 | SG | CYS- 174 | 3.76 | 0 | Hydrophobic |
| F2 | CG2 | VAL- 294 | 3.8 | 0 | Hydrophobic |
| F3 | CG2 | VAL- 294 | 3.53 | 0 | Hydrophobic |
| F3 | CD2 | LEU- 309 | 3.75 | 0 | Hydrophobic |
| F3 | CD1 | ILE- 318 | 3.54 | 0 | Hydrophobic |
| O1 | ZN | ZN- 375 | 1.97 | 0 | Metal Acceptor |
