sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2007-05-06
| Name: | Renilla-luciferin 2-monooxygenase |
|---|---|
| ID: | LUCI_RENRE |
| AC: | P27652 |
| Organism: | Renilla reniformis |
| Reign: | Eukaryota |
| TaxID: | 6136 |
| EC Number: | 1.13.12.5 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 28.799 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.244 | 918.000 |
| % Hydrophobic | % Polar |
|---|---|
| 59.93 | 40.07 |
| According to VolSite | |
| HET Code: | CEI |
|---|---|
| Formula: | C25H21N3O3 |
| Molecular weight: | 411.453 g/mol |
| DrugBank ID: | DB04049 |
| Buried Surface Area: | 48.37 % |
| Polar Surface area: | 95.34 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -7.11332 | -50.2504 | 2.72955 |
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 |
| DuAr | DuAr | TRP- 156 | 3.93 | 0 | Aromatic Face/Face |
| N1 | OD2 | ASP- 162 | 3.01 | 141.6 | H-Bond (Ligand Donor) |
| C29 | CB | ASP- 162 | 3.74 | 0 | Hydrophobic |
| C31 | CD1 | ILE- 163 | 4.04 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 165 | 3.72 | 0 | Hydrophobic |
| C29 | CD1 | ILE- 166 | 4.33 | 0 | Hydrophobic |
| C30 | CB | ILE- 166 | 3.92 | 0 | Hydrophobic |
| C14 | CE | MET- 174 | 4.32 | 0 | Hydrophobic |
| C26 | CE2 | PHE- 180 | 3.72 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 185 | 4.26 | 0 | Hydrophobic |
| C21 | CD | LYS- 189 | 3.9 | 0 | Hydrophobic |
| C22 | CB | HIS- 285 | 4.46 | 0 | Hydrophobic |
| O25 | O | HOH- 698 | 2.72 | 160.44 | H-Bond (Ligand Donor) |
