sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.550 Å
X-ray
2012-11-27
| 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: | 26.555 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.423 | 465.750 |
| % Hydrophobic | % Polar |
|---|---|
| 44.93 | 55.07 |
| According to VolSite | |
| HET Code: | 1BQ |
|---|---|
| Formula: | C24H26N4O4S |
| Molecular weight: | 466.553 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.48 % |
| Polar Surface area: | 114.98 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 5.36639 | -0.835364 | 27.5803 |
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 |
| C5 | CG1 | ILE- 428 | 4.2 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 428 | 3.72 | 0 | Hydrophobic |
| C23 | CB | ILE- 428 | 3.8 | 0 | Hydrophobic |
| C19 | CD1 | ILE- 428 | 3.72 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 436 | 4.33 | 0 | Hydrophobic |
| N12 | O | GLU- 500 | 2.59 | 146.29 | H-Bond (Ligand Donor) |
| C7 | CD1 | LEU- 501 | 4.43 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 501 | 4.31 | 0 | Hydrophobic |
| N10 | N | CYS- 502 | 3.09 | 166.89 | H-Bond (Protein Donor) |
| C30 | CD2 | LEU- 504 | 4.39 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 553 | 4.33 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 553 | 3.83 | 0 | Hydrophobic |
