sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2003-11-26
| Name: | Major NAD(P)H-flavin oxidoreductase |
|---|---|
| ID: | FRA1_ALIFS |
| AC: | P46072 |
| Organism: | Aliivibrio fischeri |
| Reign: | Bacteria |
| TaxID: | 668 |
| EC Number: | 1.6.99 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 56 % |
| B | 44 % |
| B-Factor: | 22.748 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | FMN |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.677 | 918.000 |
| % Hydrophobic | % Polar |
|---|---|
| 34.93 | 65.07 |
| According to VolSite | |
| HET Code: | 4HC |
|---|---|
| Formula: | C9H5O3 |
| Molecular weight: | 161.134 g/mol |
| DrugBank ID: | DB03410 |
| Buried Surface Area: | 68 % |
| Polar Surface area: | 49.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 63.9651 | 31.7789 | 21.5131 |
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 |
| CD4 | CB | SER- 42 | 4.28 | 0 | Hydrophobic |
| OA6 | N | ILE- 43 | 2.69 | 147.55 | H-Bond (Protein Donor) |
| CA5 | CG2 | ILE- 43 | 3.53 | 0 | Hydrophobic |
| CD1 | CD1 | PHE- 124 | 3.29 | 0 | Hydrophobic |
| CD2 | CB | PHE- 124 | 3.87 | 0 | Hydrophobic |
| CD3 | CB | GLU- 165 | 3.66 | 0 | Hydrophobic |
| OA6 | O2' | FMN- 1454 | 2.72 | 150.96 | H-Bond (Protein Donor) |
