sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.020 Å
X-ray
2010-10-18
| Name: | Repressor |
|---|---|
| ID: | Q8KLP4_STEMA |
| AC: | Q8KLP4 |
| Organism: | Stenotrophomonas maltophilia |
| Reign: | Bacteria |
| TaxID: | 40324 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 29.175 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.858 | 739.125 |
| % Hydrophobic | % Polar |
|---|---|
| 72.60 | 27.40 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 56.63 % |
| Polar Surface area: | 29.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -16.0339 | -2.59265 | 32.7686 |
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 |
| C2 | CG1 | VAL- 63 | 3.77 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 66 | 4.16 | 0 | Hydrophobic |
| C6 | CB | HIS- 67 | 3.32 | 0 | Hydrophobic |
| CL15 | CZ | PHE- 70 | 3.94 | 0 | Hydrophobic |
| CL16 | CB | PHE- 70 | 3.78 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 70 | 3.98 | 0 | Aromatic Face/Face |
| DuAr | DuAr | PHE- 70 | 3.98 | 0 | Aromatic Face/Face |
| C10 | CB | SER- 96 | 4.21 | 0 | Hydrophobic |
| CL15 | CB | SER- 96 | 4.28 | 0 | Hydrophobic |
| CL15 | CE1 | PHE- 97 | 4.04 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 100 | 3.8 | 0 | Hydrophobic |
| CL16 | CD1 | LEU- 106 | 3.95 | 0 | Hydrophobic |
| C4 | CG | MET- 110 | 4.21 | 0 | Hydrophobic |
| C13 | CG | MET- 110 | 3.9 | 0 | Hydrophobic |
| CL14 | CG | MET- 113 | 3.73 | 0 | Hydrophobic |
| C3 | CG | MET- 113 | 3.31 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 174 | 4.49 | 0 | Hydrophobic |
| CL15 | CD1 | LEU- 174 | 4.41 | 0 | Hydrophobic |
