sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2003-06-30
| 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 | 15 % |
| B | 85 % |
| B-Factor: | 25.179 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.848 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.85 | 53.15 |
| According to VolSite | |
| HET Code: | FRB |
|---|---|
| Formula: | C25H34Cl2N7O2 |
| Molecular weight: | 535.489 g/mol |
| DrugBank ID: | DB03957 |
| Buried Surface Area: | 47.52 % |
| Polar Surface area: | 141.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 5 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 88.2277 | 21.8725 | 5.37392 |
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 |
| C31 | CD | LYS- 35 | 4.49 | 0 | Hydrophobic |
| CL35 | CB | LYS- 35 | 4.06 | 0 | Hydrophobic |
| C32 | CB | LYS- 35 | 3.73 | 0 | Hydrophobic |
| C31 | CB | ARG- 38 | 3.8 | 0 | Hydrophobic |
| CL35 | CB | MET- 39 | 3.52 | 0 | Hydrophobic |
| C22 | CB | THR- 41 | 4.44 | 0 | Hydrophobic |
| C20 | CE1 | PHE- 42 | 3.71 | 0 | Hydrophobic |
| CL36 | CD1 | PHE- 42 | 3.97 | 0 | Hydrophobic |
| C22 | CD1 | PHE- 42 | 3.94 | 0 | Hydrophobic |
| N3 | O | LYS- 43 | 3.06 | 125.95 | H-Bond (Ligand Donor) |
| C11 | CB | LYS- 43 | 4.4 | 0 | Hydrophobic |
| C10 | CG | LYS- 43 | 3.82 | 0 | Hydrophobic |
| O17 | N | LYS- 43 | 2.75 | 171.37 | H-Bond (Protein Donor) |
| C7 | CZ | TYR- 45 | 3.51 | 0 | Hydrophobic |
| N1 | OE2 | GLU- 62 | 3.03 | 141.49 | H-Bond (Ligand Donor) |
| N3 | OE1 | GLU- 62 | 2.92 | 161.08 | H-Bond (Ligand Donor) |
| N3 | OE2 | GLU- 62 | 3.41 | 129.86 | H-Bond (Ligand Donor) |
| C2 | OE1 | GLU- 62 | 3.87 | 0 | Ionic (Ligand Cationic) |
| C2 | OE2 | GLU- 62 | 3.63 | 0 | Ionic (Ligand Cationic) |
| CL36 | CG1 | VAL- 69 | 4.29 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 72 | 4.22 | 0 | Hydrophobic |
| CL36 | CD1 | LEU- 72 | 3.96 | 0 | Hydrophobic |
| CL35 | CB | LEU- 72 | 3.86 | 0 | Hydrophobic |
| C33 | CB | LEU- 72 | 3.68 | 0 | Hydrophobic |
| CL35 | CB | ALA- 73 | 3.6 | 0 | Hydrophobic |
| C8 | CG2 | THR- 111 | 4.15 | 0 | Hydrophobic |
