sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2014-09-12
| Name: | Metallo-beta-lactamase type 2 |
|---|---|
| ID: | BLAN1_KLEPN |
| AC: | C7C422 |
| Organism: | Klebsiella pneumoniae |
| Reign: | Bacteria |
| TaxID: | 573 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 15 % |
| B | 85 % |
| B-Factor: | 70.534 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 3 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.350 | 2257.875 |
| % Hydrophobic | % Polar |
|---|---|
| 42.75 | 57.25 |
| According to VolSite | |
| HET Code: | 0RV |
|---|---|
| Formula: | C17H24N3O6S |
| Molecular weight: | 398.454 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 52.14 % |
| Polar Surface area: | 175.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -34.8492 | 14.1096 | -3.96215 |
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 |
| CAB | SD | MET- 67 | 4.43 | 0 | Hydrophobic |
| SAO | CE1 | PHE- 70 | 3.55 | 0 | Hydrophobic |
| CAB | CZ | PHE- 70 | 3.9 | 0 | Hydrophobic |
| CB | CE1 | PHE- 70 | 3.43 | 0 | Hydrophobic |
| CAU | CZ3 | TRP- 93 | 4.04 | 0 | Hydrophobic |
| CAA | CB | HIS- 122 | 3.53 | 0 | Hydrophobic |
| CAA | CB | GLN- 123 | 4.29 | 0 | Hydrophobic |
| CAA | CB | ASP- 124 | 3.98 | 0 | Hydrophobic |
| OAE | NZ | LYS- 211 | 3.66 | 0 | Ionic (Protein Cationic) |
| OAH | NZ | LYS- 211 | 3.69 | 0 | Ionic (Protein Cationic) |
| OAI | ND2 | ASN- 220 | 3.14 | 156.3 | H-Bond (Protein Donor) |
| CG | CB | HIS- 250 | 4.15 | 0 | Hydrophobic |
| OAF | ZN | ZN- 300 | 2.15 | 0 | Metal Acceptor |
