sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2005-05-10
| Name: | Halohydrin dehalogenase |
|---|---|
| ID: | Q93D82_RHIRD |
| AC: | Q93D82 |
| Organism: | Rhizobium radiobacter |
| Reign: | Bacteria |
| TaxID: | 358 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 95 % |
| C | 5 % |
| B-Factor: | 15.015 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.991 | 263.250 |
| % Hydrophobic | % Polar |
|---|---|
| 66.67 | 33.33 |
| According to VolSite | |
| HET Code: | RNO |
|---|---|
| Formula: | C8H7NO3 |
| Molecular weight: | 165.146 g/mol |
| DrugBank ID: | DB04777 |
| Buried Surface Area: | 79.07 % |
| Polar Surface area: | 58.35 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 25.4477 | 2.19758 | 36.3498 |
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 |
| C8 | CE1 | PHE- 12 | 3.79 | 0 | Hydrophobic |
| C8 | CB | SER- 132 | 4.49 | 0 | Hydrophobic |
| O3 | OG | SER- 132 | 2.69 | 164.22 | H-Bond (Protein Donor) |
| C7 | CG2 | THR- 134 | 4.11 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 139 | 3.23 | 0 | Hydrophobic |
| C7 | CE1 | TYR- 145 | 4.46 | 0 | Hydrophobic |
| C3 | CZ | TYR- 145 | 3.18 | 0 | Hydrophobic |
| O3 | OH | TYR- 145 | 2.86 | 153.32 | H-Bond (Protein Donor) |
| C2 | CD2 | PHE- 186 | 3.23 | 0 | Hydrophobic |
| C3 | CB | PHE- 186 | 3.98 | 0 | Hydrophobic |
| C8 | CD1 | PHE- 186 | 3.72 | 0 | Hydrophobic |
| C6 | CZ2 | TRP- 249 | 3.26 | 0 | Hydrophobic |
