sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.910 Å
X-ray
2013-04-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.020 | 4.020 | 4.020 | 0.000 | 4.020 | 1 |
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 52.074 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.731 | 715.500 |
| % Hydrophobic | % Polar |
|---|---|
| 44.81 | 55.19 |
| According to VolSite | |
| HET Code: | K8A |
|---|---|
| Formula: | C6H3BrN5 |
| Molecular weight: | 225.026 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.17 % |
| Polar Surface area: | 65.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -6.87167 | 10.4566 | -2.54392 |
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 |
| C6 | CD1 | ILE- 428 | 3.7 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 436 | 4.38 | 0 | Hydrophobic |
| BR1 | CB | ALA- 452 | 4.28 | 0 | Hydrophobic |
| C10 | CB | ALA- 452 | 3.77 | 0 | Hydrophobic |
| BR1 | CG1 | VAL- 484 | 4.24 | 0 | Hydrophobic |
| BR1 | SD | MET- 499 | 4.05 | 0 | Hydrophobic |
| N7 | N | CYS- 502 | 2.87 | 151.98 | H-Bond (Protein Donor) |
| C6 | CD2 | LEU- 553 | 3.73 | 0 | Hydrophobic |
| BR1 | CD1 | LEU- 553 | 4.09 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 553 | 3.53 | 0 | Hydrophobic |
