sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.410 Å
X-ray
2009-08-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.300 | 5.300 | 5.300 | 0.000 | 5.300 | 1 |
| 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: | 11.643 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.814 | 418.500 |
| % Hydrophobic | % Polar |
|---|---|
| 55.65 | 44.35 |
| According to VolSite | |
| HET Code: | SDF |
|---|---|
| Formula: | C7H5Cl2O3PS |
| Molecular weight: | 271.058 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.49 % |
| Polar Surface area: | 111.8 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 3.71879 | 2.71107 | 68.846 |
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 |
| O11 | ZN | ZN- 1 | 1.96 | 0 | Metal Acceptor |
| CL1 | CG1 | VAL- 67 | 3.68 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 67 | 4.45 | 0 | Hydrophobic |
| CL1 | CZ2 | TRP- 87 | 3.58 | 0 | Hydrophobic |
| CL2 | CD1 | LEU- 161 | 4.1 | 0 | Hydrophobic |
| O13 | NE2 | HIS- 196 | 2.79 | 166.15 | H-Bond (Protein Donor) |
| O12 | NZ | LYS- 224 | 2.71 | 160.82 | H-Bond (Protein Donor) |
| O12 | NZ | LYS- 224 | 2.71 | 0 | Ionic (Protein Cationic) |
| S1 | CB | ASN- 233 | 4.19 | 0 | Hydrophobic |
| C6 | CB | ASN- 233 | 3.8 | 0 | Hydrophobic |
| O11 | O | HOH- 419 | 2.57 | 158.94 | H-Bond (Protein Donor) |
