sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2004-07-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.390 | 6.390 | 6.390 | 0.000 | 6.390 | 1 |
| Name: | Alcohol dehydrogenase 1C |
|---|---|
| ID: | ADH1G_HUMAN |
| AC: | P00326 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.1.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 12 % |
| B | 88 % |
| B-Factor: | 24.069 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 2 |
| Cofactors: | NAD |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.244 | 405.000 |
| % Hydrophobic | % Polar |
|---|---|
| 60.83 | 39.17 |
| According to VolSite | |
| HET Code: | FXY |
|---|---|
| Formula: | C9H19NO |
| Molecular weight: | 157.253 g/mol |
| DrugBank ID: | DB02131 |
| Buried Surface Area: | 73.37 % |
| Polar Surface area: | 29.1 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -45.6775 | -59.4048 | 5.00055 |
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 |
| O10 | OG | SER- 48 | 2.61 | 148.58 | H-Bond (Protein Donor) |
| C25 | CB | SER- 48 | 3.9 | 0 | Hydrophobic |
| C25 | CD2 | LEU- 57 | 4.36 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 57 | 3.82 | 0 | Hydrophobic |
| C25 | CD2 | LEU- 116 | 4.34 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 116 | 3.71 | 0 | Hydrophobic |
| C7 | CB | LEU- 116 | 3.78 | 0 | Hydrophobic |
| C25 | CZ | PHE- 140 | 3.7 | 0 | Hydrophobic |
| C25 | CG1 | VAL- 141 | 3.95 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 294 | 3.7 | 0 | Hydrophobic |
| C7 | CE | MET- 306 | 3.35 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 309 | 4.48 | 0 | Hydrophobic |
| C7 | CG2 | THR- 310 | 4.44 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 318 | 4.11 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 318 | 4.03 | 0 | Hydrophobic |
| O10 | ZN | ZN- 376 | 2.18 | 0 | Metal Acceptor |
