sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.180 Å
X-ray
2011-11-25
| Name: | TetX family tetracycline inactivation enzyme |
|---|---|
| ID: | Q93L51_BACT4 |
| AC: | Q93L51 |
| Organism: | Bacteroides thetaiotaomicron |
| Reign: | Bacteria |
| TaxID: | 818 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 45 % |
| C | 55 % |
| B-Factor: | 52.898 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.961 | 1009.125 |
| % Hydrophobic | % Polar |
|---|---|
| 43.81 | 56.19 |
| According to VolSite | |
| HET Code: | MIY |
|---|---|
| Formula: | C23H25N3O7 |
| Molecular weight: | 455.460 g/mol |
| DrugBank ID: | DB01017 |
| Buried Surface Area: | 49.86 % |
| Polar Surface area: | 174.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 3 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -14.6587 | -2.02042 | 38.801 |
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 |
| C71 | CB | PRO- 106 | 4.26 | 0 | Hydrophobic |
| C11 | CB | PRO- 106 | 3.69 | 0 | Hydrophobic |
| C13 | CB | GLU- 107 | 3.9 | 0 | Hydrophobic |
| C12 | CG | GLU- 107 | 3.91 | 0 | Hydrophobic |
| C71 | CE1 | PHE- 110 | 4.48 | 0 | Hydrophobic |
| C8 | CE1 | PHE- 110 | 4.08 | 0 | Hydrophobic |
| CN7 | CG1 | VAL- 329 | 3.99 | 0 | Hydrophobic |
| CN7 | CG1 | ILE- 333 | 4.14 | 0 | Hydrophobic |
| C71 | CD1 | ILE- 333 | 4.47 | 0 | Hydrophobic |
| C12 | CB | GLN- 356 | 3.61 | 0 | Hydrophobic |
| C13 | CB | ILE- 359 | 4.39 | 0 | Hydrophobic |
| CN7 | CD2 | TYR- 360 | 3.89 | 0 | Hydrophobic |
| C8 | CB | TYR- 360 | 4.23 | 0 | Hydrophobic |
| C14 | CB | TYR- 360 | 4.08 | 0 | Hydrophobic |
| O7 | OE2 | GLU- 363 | 3.39 | 122.82 | H-Bond (Ligand Donor) |
| O7 | OE1 | GLU- 363 | 2.75 | 156.09 | H-Bond (Ligand Donor) |
| N2 | O | HOH- 2126 | 2.67 | 154.31 | H-Bond (Ligand Donor) |
