sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2012-08-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.360 | 7.360 | 7.360 | 0.000 | 7.360 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 24.576 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.153 | 536.625 |
| % Hydrophobic | % Polar |
|---|---|
| 50.31 | 49.69 |
| According to VolSite | |
| HET Code: | 10N |
|---|---|
| Formula: | C22H21N6O2S |
| Molecular weight: | 433.506 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.95 % |
| Polar Surface area: | 124.39 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 21.3236 | -7.09429 | -42.554 |
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 |
| C19 | CD1 | ILE- 428 | 4.17 | 0 | Hydrophobic |
| C8 | CB | VAL- 436 | 4.11 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 436 | 3.98 | 0 | Hydrophobic |
| C3 | CB | ALA- 452 | 3.96 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 501 | 4.34 | 0 | Hydrophobic |
| N1 | N | CYS- 502 | 2.94 | 173.17 | H-Bond (Protein Donor) |
| N21 | O | CYS- 502 | 2.84 | 153.09 | H-Bond (Ligand Donor) |
| C18 | CG | GLU- 506 | 4.27 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 553 | 4.34 | 0 | Hydrophobic |
| C17 | CG | LEU- 553 | 3.34 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 553 | 4.18 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 553 | 3.82 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 553 | 3.33 | 0 | Hydrophobic |
| N31 | N | ASP- 564 | 3.32 | 145.79 | H-Bond (Protein Donor) |
| C8 | CD1 | LEU- 567 | 4.03 | 0 | Hydrophobic |
