sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2001-06-06
| 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 | 45 % |
| D | 55 % |
| B-Factor: | 21.068 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.209 | 610.875 |
| % Hydrophobic | % Polar |
|---|---|
| 51.93 | 48.07 |
| According to VolSite | |
| HET Code: | RH1 |
|---|---|
| Formula: | C12H16N2O3 |
| Molecular weight: | 236.267 g/mol |
| DrugBank ID: | DB04090 |
| Buried Surface Area: | 65.98 % |
| Polar Surface area: | 63.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -45.4379 | -52.7486 | -44.8185 |
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 |
| C9 | CH2 | TRP- 105 | 4 | 0 | Hydrophobic |
| C12 | CZ | PHE- 106 | 3.76 | 0 | Hydrophobic |
| C10 | CZ | TYR- 126 | 3.68 | 0 | Hydrophobic |
| C8 | CE1 | TYR- 128 | 3.88 | 0 | Hydrophobic |
| C11 | CZ | TYR- 128 | 3.85 | 0 | Hydrophobic |
| C7 | CE | MET- 154 | 3.42 | 0 | Hydrophobic |
| O1 | NE2 | HIS- 161 | 2.82 | 159.7 | H-Bond (Protein Donor) |
| C9 | CE1 | PHE- 178 | 3.37 | 0 | Hydrophobic |
| C12 | CZ | PHE- 178 | 3.68 | 0 | Hydrophobic |
| C8 | CE1 | PHE- 232 | 4.41 | 0 | Hydrophobic |
| C10 | C6 | FAD- 1275 | 4.12 | 0 | Hydrophobic |
| C11 | C1' | FAD- 1275 | 4.4 | 0 | Hydrophobic |
