sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2010-11-24
| Name: | Glycine betaine/carnitine/choline-binding protein OpuCC |
|---|---|
| ID: | OPUCC_BACSU |
| AC: | O32243 |
| Organism: | Bacillus subtilis |
| Reign: | Bacteria |
| TaxID: | 224308 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.384 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.706 | 462.375 |
| % Hydrophobic | % Polar |
|---|---|
| 43.07 | 56.93 |
| According to VolSite | |
| HET Code: | DCK |
|---|---|
| Formula: | C7H15NO3 |
| Molecular weight: | 161.199 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.65 % |
| Polar Surface area: | 60.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -2.07118 | 31.7706 | 9.39091 |
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 |
| O10 | NE2 | GLN- 39 | 2.97 | 166.01 | H-Bond (Protein Donor) |
| O10 | N | ASN- 72 | 3.19 | 126.35 | H-Bond (Protein Donor) |
| O11 | N | ASN- 72 | 3.24 | 162.9 | H-Bond (Protein Donor) |
| C08 | CG2 | THR- 94 | 3.71 | 0 | Hydrophobic |
