sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.860 Å
X-ray
2001-06-08
| Name: | NAD(P)H dehydrogenase [quinone] 1 |
|---|---|
| ID: | NQO1_HUMAN |
| AC: | P15559 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.6.5.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 39 % |
| D | 61 % |
| B-Factor: | 27.882 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.216 | 671.625 |
| % Hydrophobic | % Polar |
|---|---|
| 50.75 | 49.25 |
| According to VolSite | |
| HET Code: | ARH |
|---|---|
| Formula: | C19H19N2O3 |
| Molecular weight: | 323.366 g/mol |
| DrugBank ID: | DB07385 |
| Buried Surface Area: | 66.05 % |
| Polar Surface area: | 63.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -45.6405 | -54.1872 | -44.8885 |
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 |
| C33 | CB | PRO- 68 | 4.39 | 0 | Hydrophobic |
| C14 | CZ3 | TRP- 105 | 3.53 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 106 | 4.3 | 0 | Hydrophobic |
| C17 | CZ | PHE- 106 | 3.34 | 0 | Hydrophobic |
| C33 | CZ | TYR- 128 | 4.35 | 0 | Hydrophobic |
| C25 | SD | MET- 154 | 4 | 0 | Hydrophobic |
| O11 | NE2 | HIS- 161 | 3.18 | 154.92 | H-Bond (Protein Donor) |
| C14 | CE1 | PHE- 178 | 3.44 | 0 | Hydrophobic |
| C17 | CZ | PHE- 178 | 3.9 | 0 | Hydrophobic |
| C39 | CB | HIS- 194 | 4.1 | 0 | Hydrophobic |
| C25 | CE1 | PHE- 232 | 4.38 | 0 | Hydrophobic |
| C13 | C6 | FAD- 1274 | 4.21 | 0 | Hydrophobic |
| C33 | C1' | FAD- 1274 | 3.68 | 0 | Hydrophobic |
