sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.660 Å
X-ray
2007-06-21
| Name: | Metallo-beta-lactamase type 2 |
|---|---|
| ID: | BLAB_AERHY |
| AC: | P26918 |
| Organism: | Aeromonas hydrophila |
| Reign: | Bacteria |
| TaxID: | 644 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 14.596 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.530 | 371.250 |
| % Hydrophobic | % Polar |
|---|---|
| 60.00 | 40.00 |
| According to VolSite | |
| HET Code: | MCO |
|---|---|
| Formula: | C9H14NO3S |
| Molecular weight: | 216.277 g/mol |
| DrugBank ID: | DB02032 |
| Buried Surface Area: | 62.63 % |
| 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 |
|---|---|---|
| 16.1864 | 48.0568 | 68.936 |
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 | CG2 | VAL- 67 | 3.92 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 67 | 4.49 | 0 | Hydrophobic |
| C7 | CH2 | TRP- 87 | 4.1 | 0 | Hydrophobic |
| C3 | CH2 | TRP- 87 | 3.99 | 0 | Hydrophobic |
| C7 | CB | HIS- 118 | 3.93 | 0 | Hydrophobic |
| C7 | CB | ASP- 120 | 4.11 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 153 | 3.85 | 0 | Hydrophobic |
| S | CE2 | PHE- 156 | 3.99 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 161 | 3.55 | 0 | Hydrophobic |
| O3 | NE2 | HIS- 196 | 3.13 | 159.61 | H-Bond (Protein Donor) |
| O3 | ND2 | ASN- 233 | 2.94 | 146.66 | H-Bond (Protein Donor) |
| S | CB | ASN- 233 | 3.54 | 0 | Hydrophobic |
| O2 | ZN | ZN- 401 | 2.05 | 0 | Metal Acceptor |
