sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
1993-06-10
| Name: | Maltose-binding periplasmic protein |
|---|---|
| ID: | MALE_ECOLI |
| AC: | P0AEX9 |
| Organism: | Escherichia coli |
| Reign: | Bacteria |
| TaxID: | 83333 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 25.803 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.274 | 651.375 |
| % Hydrophobic | % Polar |
|---|---|
| 45.60 | 54.40 |
| According to VolSite | |
| HET Code: | BCD |
|---|---|
| Formula: | C42H70O35 |
| Molecular weight: | 1134.984 g/mol |
| DrugBank ID: | DB03995 |
| Buried Surface Area: | 29.66 % |
| Polar Surface area: | 554.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 35 |
| H-Bond Donors: | 21 |
| Rings: | 9 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -6.86175 | -7.68387 | 4.27091 |
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 |
| C62 | CG | GLU- 153 | 4.16 | 0 | Hydrophobic |
| C63 | CG | GLU- 153 | 3.91 | 0 | Hydrophobic |
| O63 | OE2 | GLU- 153 | 2.7 | 150.48 | H-Bond (Ligand Donor) |
| C12 | CE2 | TYR- 155 | 4.49 | 0 | Hydrophobic |
| C42 | CD1 | TYR- 155 | 3.82 | 0 | Hydrophobic |
| C13 | CD1 | TYR- 155 | 3.52 | 0 | Hydrophobic |
| C22 | CZ | TYR- 155 | 4.17 | 0 | Hydrophobic |
| C62 | CD2 | TYR- 155 | 3.55 | 0 | Hydrophobic |
| C63 | CB | TYR- 155 | 4.18 | 0 | Hydrophobic |
| O63 | N | TYR- 155 | 3.42 | 145.73 | H-Bond (Protein Donor) |
| C62 | CE1 | PHE- 156 | 3.79 | 0 | Hydrophobic |
| C61 | CE2 | TYR- 210 | 4.1 | 0 | Hydrophobic |
| C21 | CB | TRP- 230 | 4.3 | 0 | Hydrophobic |
| C41 | CD2 | TRP- 230 | 4.04 | 0 | Hydrophobic |
| C61 | CE2 | TRP- 230 | 4.44 | 0 | Hydrophobic |
| C12 | CZ2 | TRP- 230 | 3.7 | 0 | Hydrophobic |
| C22 | CZ3 | TRP- 230 | 3.92 | 0 | Hydrophobic |
| C23 | SD | MET- 330 | 4.08 | 0 | Hydrophobic |
| C13 | CH2 | TRP- 340 | 4.42 | 0 | Hydrophobic |
| C23 | CZ2 | TRP- 340 | 3.98 | 0 | Hydrophobic |
| C43 | CE2 | TRP- 340 | 3.96 | 0 | Hydrophobic |
| C63 | CE3 | TRP- 340 | 3.89 | 0 | Hydrophobic |
| C14 | CB | TRP- 340 | 4.18 | 0 | Hydrophobic |
