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
2014-09-10
| 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 | 100 % |
| B-Factor: | 17.832 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 3 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | CL ZN ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.265 | 523.125 |
| % Hydrophobic | % Polar |
|---|---|
| 43.87 | 56.13 |
| According to VolSite | |
| HET Code: | PNM |
|---|---|
| Formula: | C16H20N2O4S |
| Molecular weight: | 336.406 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.49 % |
| Polar Surface area: | 128.21 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -2.42096 | -9.57335 | -27.1146 |
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 |
| C20 | CD2 | LEU- 65 | 3.34 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 67 | 3.77 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 73 | 4.38 | 0 | Hydrophobic |
| C17 | CZ3 | TRP- 93 | 4.38 | 0 | Hydrophobic |
| C17 | CB | GLN- 123 | 3.94 | 0 | Hydrophobic |
| O16 | N | ASP- 124 | 3.14 | 144.94 | H-Bond (Protein Donor) |
| O13 | NZ | LYS- 211 | 2.73 | 137.62 | H-Bond (Protein Donor) |
| O13 | NZ | LYS- 211 | 2.73 | 0 | Ionic (Protein Cationic) |
| O12 | NZ | LYS- 211 | 3.19 | 0 | Ionic (Protein Cationic) |
| O13 | N | ASN- 220 | 3.06 | 151.02 | H-Bond (Protein Donor) |
| S1 | CB | ASN- 220 | 4.46 | 0 | Hydrophobic |
| C9 | CB | ASN- 220 | 3.55 | 0 | Hydrophobic |
| O12 | ZN | ZN- 301 | 2.16 | 0 | Metal Acceptor |
| O8 | ZN | ZN- 302 | 2.66 | 0 | Metal Acceptor |
