sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.360 Å
X-ray
2013-04-29
| Name: | Uncharacterized protein |
|---|---|
| ID: | Q3F0V8_BACTI |
| AC: | Q3F0V8 |
| Organism: | Bacillus thuringiensis serovar israelensis ATCC 35646 |
| Reign: | Bacteria |
| TaxID: | 339854 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 6 % |
| C | 6 % |
| D | 88 % |
| B-Factor: | 32.110 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | MG MG |
| Ligandability | Volume (Å3) |
|---|---|
| 0.539 | 2001.375 |
| % Hydrophobic | % Polar |
|---|---|
| 41.99 | 58.01 |
| According to VolSite | |
| HET Code: | ATP |
|---|---|
| Formula: | C10H12N5O13P3 |
| Molecular weight: | 503.149 g/mol |
| DrugBank ID: | DB00171 |
| Buried Surface Area: | 50.02 % |
| Polar Surface area: | 319.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 17 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 75.2856 | 72.2137 | 96.2678 |
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 |
| O2G | N | HIS- 33 | 2.89 | 154.82 | H-Bond (Protein Donor) |
| O1B | N | PHE- 34 | 2.98 | 170.33 | H-Bond (Protein Donor) |
| C4' | CB | PHE- 34 | 4.19 | 0 | Hydrophobic |
| O2B | N | HIS- 35 | 3.01 | 127.05 | H-Bond (Protein Donor) |
| C1' | CG2 | THR- 38 | 4.12 | 0 | Hydrophobic |
| N1 | N | ASP- 46 | 3.2 | 128.01 | H-Bond (Protein Donor) |
| C5' | CB | ASP- 75 | 4.34 | 0 | Hydrophobic |
| C2' | CE | MET- 158 | 4.37 | 0 | Hydrophobic |
| O3G | MG | MG- 302 | 2.2 | 0 | Metal Acceptor |
| O1B | MG | MG- 302 | 2.06 | 0 | Metal Acceptor |
| O2A | MG | MG- 302 | 2.21 | 0 | Metal Acceptor |
| O2A | MG | MG- 303 | 1.94 | 0 | Metal Acceptor |
