sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.100 Å
X-ray
2013-08-12
| Name: | Metallo-beta-lactamase type 2 |
|---|---|
| ID: | BLA2_BACCE |
| AC: | P04190 |
| Organism: | Bacillus cereus |
| Reign: | Bacteria |
| TaxID: | 1396 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 17.311 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | ZN ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.026 | 330.750 |
| % Hydrophobic | % Polar |
|---|---|
| 46.94 | 53.06 |
| According to VolSite | |
| HET Code: | X8Z |
|---|---|
| Formula: | C9H14NO3S |
| Molecular weight: | 216.277 g/mol |
| DrugBank ID: | DB01197 |
| Buried Surface Area: | 46.78 % |
| Polar Surface area: | 99.24 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 12.0656 | 13.6063 | 42.9316 |
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 |
| C6 | CG1 | VAL- 69 | 4.46 | 0 | Hydrophobic |
| C2 | CH2 | TRP- 89 | 4.29 | 0 | Hydrophobic |
| C3 | CZ3 | TRP- 89 | 3.79 | 0 | Hydrophobic |
| C1 | CB | HIS- 118 | 4.05 | 0 | Hydrophobic |
| S | SG | CYS- 198 | 3.82 | 0 | Hydrophobic |
| O3 | N | ASN- 210 | 2.73 | 142.94 | H-Bond (Protein Donor) |
