sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2005-10-27
| 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: | 36.462 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.167 | 776.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.43 | 49.57 |
| According to VolSite | |
| HET Code: | 7PY |
|---|---|
| Formula: | C20H19N5O3 |
| Molecular weight: | 377.397 g/mol |
| DrugBank ID: | DB07248 |
| Buried Surface Area: | 52.54 % |
| Polar Surface area: | 83.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -0.495607 | 10.8195 | 7.28357 |
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 |
| CAX | CG2 | ILE- 428 | 3.4 | 0 | Hydrophobic |
| CAU | CD1 | ILE- 428 | 3.36 | 0 | Hydrophobic |
| CBB | CD1 | ILE- 428 | 4.39 | 0 | Hydrophobic |
| CAF | CG2 | ILE- 428 | 3.61 | 0 | Hydrophobic |
| CAM | CG2 | ILE- 428 | 3.88 | 0 | Hydrophobic |
| CAS | CG2 | ILE- 428 | 3.21 | 0 | Hydrophobic |
| CAM | CG1 | VAL- 436 | 3.8 | 0 | Hydrophobic |
| CAO | CG2 | VAL- 436 | 3.45 | 0 | Hydrophobic |
| CAA | CB | ALA- 452 | 3.52 | 0 | Hydrophobic |
| NAC | N | CYS- 502 | 3.11 | 169.19 | H-Bond (Protein Donor) |
| CAR | CD2 | LEU- 553 | 4.3 | 0 | Hydrophobic |
| CAA | CD1 | LEU- 553 | 3.39 | 0 | Hydrophobic |
