sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2013-03-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 2.430 | 2.860 | 2.860 | 0.440 | 3.300 | 2 |
| Name: | Cytohesin-2 |
|---|---|
| ID: | CYH2_HUMAN |
| AC: | Q99418 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 20.201 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.814 | 283.500 |
| % Hydrophobic | % Polar |
|---|---|
| 65.48 | 34.52 |
| According to VolSite | |
| HET Code: | HRC |
|---|---|
| Formula: | C14H15NO3S |
| Molecular weight: | 277.339 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.58 % |
| Polar Surface area: | 74.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 0.953632 | 43.0954 | 55.34 |
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 |
| C14 | CD1 | LEU- 148 | 4.4 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 148 | 4.22 | 0 | Hydrophobic |
| C5 | CB | LEU- 148 | 3.61 | 0 | Hydrophobic |
| O3 | O | LEU- 148 | 2.74 | 165.96 | H-Bond (Ligand Donor) |
| C3 | CD | ARG- 152 | 4.25 | 0 | Hydrophobic |
| O3 | N | LEU- 153 | 3.25 | 162.66 | H-Bond (Protein Donor) |
| C13 | CD2 | LEU- 153 | 3.33 | 0 | Hydrophobic |
| C3 | CB | LEU- 153 | 3.64 | 0 | Hydrophobic |
| C12 | CG2 | ILE- 160 | 4.29 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 193 | 3.57 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 193 | 3.86 | 0 | Hydrophobic |
| C11 | CG2 | ILE- 193 | 4.05 | 0 | Hydrophobic |
| C7 | CB | PHE- 243 | 3.55 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 245 | 4.23 | 0 | Hydrophobic |
| C6 | CG1 | ILE- 245 | 3.54 | 0 | Hydrophobic |
| O1 | O | HOH- 423 | 2.64 | 179.96 | H-Bond (Protein Donor) |
