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
1999-08-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.890 | 4.890 | 4.890 | 0.000 | 4.890 | 1 |
| Name: | Integrin alpha-L |
|---|---|
| ID: | ITAL_HUMAN |
| AC: | P20701 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 92 % |
| B | 8 % |
| B-Factor: | 25.599 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.518 | 600.750 |
| % Hydrophobic | % Polar |
|---|---|
| 62.36 | 37.64 |
| According to VolSite | |
| HET Code: | 803 |
|---|---|
| Formula: | C24H36O5 |
| Molecular weight: | 404.540 g/mol |
| DrugBank ID: | DB00227 |
| Buried Surface Area: | 49.33 % |
| Polar Surface area: | 72.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 52.3258 | 21.1071 | 22.9232 |
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 |
| C20 | CD1 | LEU- 132 | 3.63 | 0 | Hydrophobic |
| C21 | CZ | PHE- 153 | 4.01 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 233 | 3.9 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 235 | 3.88 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 235 | 3.68 | 0 | Hydrophobic |
| C1 | CE2 | TYR- 257 | 4.14 | 0 | Hydrophobic |
| C2 | CD2 | TYR- 257 | 3.95 | 0 | Hydrophobic |
| C10 | CZ | TYR- 257 | 3.87 | 0 | Hydrophobic |
| O2 | OH | TYR- 257 | 3.03 | 168.63 | H-Bond (Protein Donor) |
| C21 | CD1 | ILE- 259 | 4.47 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 298 | 3.68 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 298 | 4.2 | 0 | Hydrophobic |
| C19 | CG | GLU- 301 | 4.21 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 302 | 3.76 | 0 | Hydrophobic |
| C19 | CB | LEU- 302 | 4.38 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 302 | 4.2 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 302 | 4.09 | 0 | Hydrophobic |
| C17 | CD | LYS- 305 | 3.91 | 0 | Hydrophobic |
| C18 | CG | LYS- 305 | 4.14 | 0 | Hydrophobic |
| C7 | CB | VAL- 308 | 4.48 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 308 | 4.32 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 308 | 3.74 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 308 | 3.31 | 0 | Hydrophobic |
