sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2002-06-26
| Name: | Metallo-beta-lactamase type 2 |
|---|---|
| ID: | BLAB1_ELIME |
| AC: | O08498 |
| Organism: | Elizabethkingia meningoseptica |
| Reign: | Bacteria |
| TaxID: | 238 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 10.663 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 14 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | ZN ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.213 | 438.750 |
| % Hydrophobic | % Polar |
|---|---|
| 50.77 | 49.23 |
| According to VolSite | |
| HET Code: | MCO |
|---|---|
| Formula: | C9H14NO3S |
| Molecular weight: | 216.277 g/mol |
| DrugBank ID: | DB02032 |
| Buried Surface Area: | 56.02 % |
| 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 |
|---|---|---|
| -4.69057 | 73.7095 | 8.58843 |
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 |
| C3 | CZ2 | TRP- 87 | 4.4 | 0 | Hydrophobic |
| S | CB | HIS- 118 | 4.31 | 0 | Hydrophobic |
| C1 | CB | HIS- 118 | 3.49 | 0 | Hydrophobic |
| O3 | N | ASP- 119 | 2.74 | 161.61 | H-Bond (Protein Donor) |
| O2 | NZ | LYS- 167 | 2.78 | 158.16 | H-Bond (Protein Donor) |
| O2 | NZ | LYS- 167 | 2.78 | 0 | Ionic (Protein Cationic) |
| O3 | NZ | LYS- 167 | 3.49 | 0 | Ionic (Protein Cationic) |
| S | SG | CYS- 221 | 4.08 | 0 | Hydrophobic |
| C6 | CE2 | TYR- 233 | 3.85 | 0 | Hydrophobic |
| C2 | CD2 | TYR- 233 | 4.09 | 0 | Hydrophobic |
| C3 | CB | TYR- 233 | 3.73 | 0 | Hydrophobic |
| O1 | O | HOH- 1010 | 2.77 | 179.96 | H-Bond (Protein Donor) |
