sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2012-10-05
| Name: | 2-alkenal reductase (NADP(+)-dependent) |
|---|---|
| ID: | DBR_TOBAC |
| AC: | Q9SLN8 |
| Organism: | Nicotiana tabacum |
| Reign: | Eukaryota |
| TaxID: | 4097 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 78 % |
| B | 22 % |
| B-Factor: | 20.881 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.096 | 445.500 |
| % Hydrophobic | % Polar |
|---|---|
| 66.67 | 33.33 |
| According to VolSite | |
| HET Code: | CIY |
|---|---|
| Formula: | C10H10O3 |
| Molecular weight: | 178.185 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.48 % |
| Polar Surface area: | 46.53 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -22.8976 | 12.344 | 5.33208 |
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 |
| C3M | CD2 | TYR- 55 | 3.93 | 0 | Hydrophobic |
| C4 | CB | TYR- 55 | 3.28 | 0 | Hydrophobic |
| C3M | CE | MET- 136 | 4.12 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 273 | 3.92 | 0 | Hydrophobic |
| C7 | CG2 | THR- 274 | 4.33 | 0 | Hydrophobic |
| C9 | CG2 | THR- 274 | 4.25 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 283 | 3.86 | 0 | Hydrophobic |
| C3M | CD2 | LEU- 283 | 4.28 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 283 | 3.23 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 283 | 3.62 | 0 | Hydrophobic |
| C3M | CG1 | VAL- 284 | 4.19 | 0 | Hydrophobic |
| C3M | CZ | PHE- 285 | 3.66 | 0 | Hydrophobic |
| C4 | C2D | NAP- 400 | 4.31 | 0 | Hydrophobic |
| C3M | C4N | NAP- 400 | 3.71 | 0 | Hydrophobic |
| O4 | O2D | NAP- 400 | 2.66 | 171.36 | H-Bond (Ligand Donor) |
