sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.790 Å
X-ray
2010-12-10
| Name: | Focal adhesion kinase 1 |
|---|---|
| ID: | FAK1_HUMAN |
| AC: | Q05397 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.10.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.612 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.012 | 658.125 |
| % Hydrophobic | % Polar |
|---|---|
| 48.21 | 51.79 |
| According to VolSite | |
| HET Code: | PXK |
|---|---|
| Formula: | C12H15N2S |
| Molecular weight: | 219.326 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.94 % |
| Polar Surface area: | 39.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -0.460533 | -5.35453 | 20.5893 |
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 |
| S1 | CD1 | ILE- 428 | 3.74 | 0 | Hydrophobic |
| S1 | CG1 | VAL- 436 | 4.18 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 436 | 3.92 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 436 | 3.89 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 436 | 3.93 | 0 | Hydrophobic |
| C9 | CG | LYS- 454 | 4.03 | 0 | Hydrophobic |
| C9 | SD | MET- 499 | 4.31 | 0 | Hydrophobic |
| N6 | O | GLU- 500 | 2.82 | 159.82 | H-Bond (Ligand Donor) |
| N4 | N | CYS- 502 | 3.03 | 165.78 | H-Bond (Protein Donor) |
| C15 | CB | GLU- 506 | 4.37 | 0 | Hydrophobic |
| S1 | CD2 | LEU- 553 | 3.9 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 553 | 4.35 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 553 | 4 | 0 | Hydrophobic |
