sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
1993-12-13
| 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 | 98 % |
| B | 2 % |
| B-Factor: | 9.229 |
|---|---|
| Number of residues: | 51 |
| Including | |
| Standard Amino Acids: | 50 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.317 | 972.000 |
| % Hydrophobic | % Polar |
|---|---|
| 53.82 | 46.18 |
| According to VolSite | |
| HET Code: | CND |
|---|---|
| Formula: | C21H25N7O14P2 |
| Molecular weight: | 661.409 g/mol |
| DrugBank ID: | DB03020 |
| Buried Surface Area: | 69.53 % |
| Polar Surface area: | 352.55 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 19 |
| H-Bond Donors: | 6 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| 2.28532 | -11.6178 | -30.1064 |
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 |
| O1A | NH1 | ARG- 47 | 3.03 | 164.64 | H-Bond (Protein Donor) |
| O1N | N | ARG- 47 | 3.08 | 137.64 | H-Bond (Protein Donor) |
| O1A | CZ | ARG- 47 | 3.98 | 0 | Ionic (Protein Cationic) |
| C2D | CB | ARG- 47 | 3.94 | 0 | Hydrophobic |
| O2D | OG | SER- 48 | 2.86 | 176.74 | H-Bond (Ligand Donor) |
| O3D | NE2 | HIS- 51 | 3.41 | 167.03 | H-Bond (Ligand Donor) |
| O2N | N | VAL- 203 | 3.06 | 153.35 | H-Bond (Protein Donor) |
| C5D | CB | VAL- 203 | 4.18 | 0 | Hydrophobic |
| O3B | OD2 | ASP- 223 | 2.96 | 128.71 | H-Bond (Ligand Donor) |
| O3B | OD1 | ASP- 223 | 3.24 | 169.65 | H-Bond (Ligand Donor) |
| O2B | OD1 | ASP- 223 | 2.8 | 167.87 | H-Bond (Ligand Donor) |
| O3B | NZ | LYS- 228 | 3.2 | 139.41 | H-Bond (Protein Donor) |
| C5D | CG1 | VAL- 268 | 4.18 | 0 | Hydrophobic |
| C1B | CG1 | ILE- 269 | 4.33 | 0 | Hydrophobic |
| C2N | CG1 | VAL- 292 | 4.48 | 0 | Hydrophobic |
| N7N | O | VAL- 292 | 2.99 | 166.6 | H-Bond (Ligand Donor) |
| O3D | N | VAL- 294 | 3.19 | 164.78 | H-Bond (Protein Donor) |
| C2D | CB | VAL- 294 | 4.46 | 0 | Hydrophobic |
| C2N | CG2 | VAL- 294 | 4.01 | 0 | Hydrophobic |
| N7N | O | ALA- 317 | 3.13 | 164.49 | H-Bond (Ligand Donor) |
| O7N | N | PHE- 319 | 3.14 | 176.08 | H-Bond (Protein Donor) |
| O1N | CZ | ARG- 369 | 3.76 | 0 | Ionic (Protein Cationic) |
| O1N | NH1 | ARG- 369 | 3.04 | 164.89 | H-Bond (Protein Donor) |
| N5N | ZN | ZN- 375 | 2.19 | 0 | Metal Acceptor |
| DuAr | ZN | ZN- 375 | 3.58 | 96.85 | Pi/Cation |
