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
2013-03-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 2.790 | 2.790 | 2.790 | 0.000 | 2.790 | 1 |
| 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: | 31.665 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.036 | 246.375 |
| % Hydrophobic | % Polar |
|---|---|
| 58.90 | 41.10 |
| According to VolSite | |
| HET Code: | JAF |
|---|---|
| Formula: | C15H17NO4S |
| Molecular weight: | 307.365 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.15 % |
| Polar Surface area: | 84.01 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 28.2325 | 10.6563 | 54.8067 |
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 |
| CAB | CD1 | LEU- 148 | 4.38 | 0 | Hydrophobic |
| CAK | CB | LEU- 148 | 3.9 | 0 | Hydrophobic |
| OAF | O | LEU- 148 | 3.1 | 165.21 | H-Bond (Ligand Donor) |
| CAL | CD | ARG- 152 | 3.91 | 0 | Hydrophobic |
| CAQ | CG | LEU- 153 | 4.34 | 0 | Hydrophobic |
| CAL | CB | LEU- 153 | 3.96 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 153 | 4.45 | 0 | Hydrophobic |
| CAG | CD1 | LEU- 153 | 3.28 | 0 | Hydrophobic |
| OAF | N | LEU- 153 | 3.24 | 151.82 | H-Bond (Protein Donor) |
| CAA | CD1 | ILE- 160 | 4.01 | 0 | Hydrophobic |
| CAA | CE1 | PHE- 190 | 4.23 | 0 | Hydrophobic |
| CAG | CD1 | ILE- 193 | 3.67 | 0 | Hydrophobic |
| CAH | CG2 | ILE- 193 | 4.03 | 0 | Hydrophobic |
| CAS | CG2 | ILE- 193 | 3.34 | 0 | Hydrophobic |
| CAB | CB | PHE- 243 | 3.87 | 0 | Hydrophobic |
| CAB | CG1 | ILE- 245 | 3.36 | 0 | Hydrophobic |
| CAK | CG2 | ILE- 245 | 4.01 | 0 | Hydrophobic |
