sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2005-02-02
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.620 | 7.620 | 7.620 | 0.000 | 7.620 | 1 |
| Name: | Lethal factor |
|---|---|
| ID: | LEF_BACAN |
| AC: | P15917 |
| Organism: | Bacillus anthracis |
| Reign: | Bacteria |
| TaxID: | 1392 |
| EC Number: | 3.4.24.83 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 27.857 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.477 | 752.625 |
| % Hydrophobic | % Polar |
|---|---|
| 36.77 | 63.23 |
| According to VolSite | |
| HET Code: | 915 |
|---|---|
| Formula: | C14H19FN2O5S |
| Molecular weight: | 346.374 g/mol |
| DrugBank ID: | DB07290 |
| Buried Surface Area: | 73.3 % |
| Polar Surface area: | 113.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 11.035 | 18.6801 | 27.4927 |
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 |
| C29 | CB | ASP- 328 | 4.25 | 0 | Hydrophobic |
| C30 | CG1 | VAL- 653 | 3.97 | 0 | Hydrophobic |
| C17 | CB | SER- 655 | 4.18 | 0 | Hydrophobic |
| C29 | CB | SER- 655 | 4.04 | 0 | Hydrophobic |
| O22 | OG | SER- 655 | 3.37 | 127.32 | H-Bond (Protein Donor) |
| C6 | CB | LYS- 656 | 4.25 | 0 | Hydrophobic |
| N19 | O | GLY- 657 | 2.78 | 154.69 | H-Bond (Ligand Donor) |
| O22 | N | GLY- 657 | 3.12 | 167.52 | H-Bond (Protein Donor) |
| C33 | CD1 | LEU- 658 | 3.57 | 0 | Hydrophobic |
| C2 | CB | VAL- 675 | 4.37 | 0 | Hydrophobic |
| C11 | CB | VAL- 675 | 4.36 | 0 | Hydrophobic |
| F10 | CD2 | LEU- 677 | 3.48 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 677 | 4 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 677 | 3.86 | 0 | Hydrophobic |
| C4 | CB | HIS- 686 | 3.84 | 0 | Hydrophobic |
| C11 | CD2 | TYR- 728 | 3.56 | 0 | Hydrophobic |
| C17 | CZ | TYR- 728 | 4.36 | 0 | Hydrophobic |
| F10 | CD | ARG- 742 | 3.98 | 0 | Hydrophobic |
| O20 | ZN | ZN- 781 | 2.44 | 0 | Metal Acceptor |
| O21 | ZN | ZN- 781 | 2.17 | 0 | Metal Acceptor |
| O23 | O | HOH- 878 | 3.06 | 163.01 | H-Bond (Protein Donor) |
