sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2009-03-27
| Name: | Beta-lactamase |
|---|---|
| ID: | AMPC_ECOLI |
| AC: | P00811 |
| Organism: | Escherichia coli |
| Reign: | Bacteria |
| TaxID: | 83333 |
| EC Number: | 3.5.2.6 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 18.275 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.242 | 540.000 |
| % Hydrophobic | % Polar |
|---|---|
| 27.50 | 72.50 |
| According to VolSite | |
| HET Code: | GTC |
|---|---|
| Formula: | C9H12N3O2S |
| Molecular weight: | 226.275 g/mol |
| DrugBank ID: | DB07850 |
| Buried Surface Area: | 46.6 % |
| Polar Surface area: | 108.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 20.4748 | 4.26973 | 10.5689 |
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 |
| S15 | CG2 | VAL- 209 | 3.85 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 211 | 4.07 | 0 | Hydrophobic |
| N9 | N | SER- 212 | 2.94 | 159.35 | H-Bond (Protein Donor) |
| C2 | CG | TYR- 221 | 3.67 | 0 | Hydrophobic |
| C3 | CE2 | TYR- 221 | 3.91 | 0 | Hydrophobic |
| C1 | CD1 | TYR- 221 | 3.59 | 0 | Hydrophobic |
| C6 | CB | THR- 319 | 4.16 | 0 | Hydrophobic |
| N11 | N | GLY- 320 | 2.52 | 152.8 | H-Bond (Protein Donor) |
