sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2003-08-28
| Name: | Interleukin-2 |
|---|---|
| ID: | IL2_HUMAN |
| AC: | P60568 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 66 % |
| C | 34 % |
| B-Factor: | 67.388 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.114 | 668.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | FRI |
|---|---|
| Formula: | C33H43Cl2N8O4 |
| Molecular weight: | 686.652 g/mol |
| DrugBank ID: | DB02555 |
| Buried Surface Area: | 55.35 % |
| Polar Surface area: | 169.2 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 5 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| 16.4353 | 17.0835 | 80.4612 |
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 |
| C38 | CB | ASN- 29 | 3.87 | 0 | Hydrophobic |
| C42 | CG | PRO- 34 | 3.94 | 0 | Hydrophobic |
| C18 | CB | LYS- 35 | 4.09 | 0 | Hydrophobic |
| C16 | CG | LYS- 35 | 3.78 | 0 | Hydrophobic |
| C42 | CB | LYS- 35 | 3.93 | 0 | Hydrophobic |
| C40 | CD | LYS- 35 | 3.74 | 0 | Hydrophobic |
| C38 | CD2 | LEU- 36 | 4.31 | 0 | Hydrophobic |
| C39 | CD2 | LEU- 36 | 4.15 | 0 | Hydrophobic |
| C18 | CB | ARG- 38 | 3.43 | 0 | Hydrophobic |
| C11 | CB | ARG- 38 | 3.68 | 0 | Hydrophobic |
| CL9 | SD | MET- 39 | 3.22 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 40 | 3.9 | 0 | Hydrophobic |
| C21 | CB | THR- 41 | 4.16 | 0 | Hydrophobic |
| C39 | CD2 | PHE- 42 | 3.92 | 0 | Hydrophobic |
| CL10 | CD2 | PHE- 42 | 3.81 | 0 | Hydrophobic |
| N3 | O | LYS- 43 | 3.42 | 151.05 | H-Bond (Ligand Donor) |
| C36 | CB | LYS- 43 | 3.74 | 0 | Hydrophobic |
| C32 | CE2 | TYR- 45 | 4.33 | 0 | Hydrophobic |
| C37 | CZ | TYR- 45 | 3.68 | 0 | Hydrophobic |
| C24 | OE2 | GLU- 62 | 3.77 | 0 | Ionic (Ligand Cationic) |
| N5 | OE2 | GLU- 62 | 3.22 | 144.66 | H-Bond (Ligand Donor) |
| N5 | OE1 | GLU- 62 | 3.31 | 133.36 | H-Bond (Ligand Donor) |
| N4 | OE2 | GLU- 62 | 3.46 | 136.08 | H-Bond (Ligand Donor) |
| C39 | CD1 | LEU- 72 | 4.39 | 0 | Hydrophobic |
| CL10 | CD1 | LEU- 72 | 3.48 | 0 | Hydrophobic |
| CL9 | CB | LEU- 72 | 4.1 | 0 | Hydrophobic |
| C34 | CD1 | LEU- 72 | 3.85 | 0 | Hydrophobic |
| C33 | CB | LEU- 72 | 3.77 | 0 | Hydrophobic |
| CL9 | CB | ALA- 73 | 3.64 | 0 | Hydrophobic |
| C28 | CG2 | THR- 113 | 3.8 | 0 | Hydrophobic |
| C42 | CG | GLU- 116 | 3.71 | 0 | Hydrophobic |
