sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2013-04-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.960 | 6.960 | 6.960 | 0.000 | 6.960 | 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: | 20.780 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.324 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 64.94 | 35.06 |
| According to VolSite | |
| HET Code: | K9Y |
|---|---|
| Formula: | C26H27N9O |
| Molecular weight: | 481.552 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.84 % |
| Polar Surface area: | 128.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -23.7878 | -28.4759 | 4.19397 |
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 |
| C14 | CB | ALA- 452 | 4.22 | 0 | Hydrophobic |
| C10 | CD | LYS- 454 | 4.15 | 0 | Hydrophobic |
| N29 | OE2 | GLU- 471 | 2.83 | 143.86 | H-Bond (Ligand Donor) |
| N32 | OE2 | GLU- 471 | 2.74 | 147.77 | H-Bond (Ligand Donor) |
| C25 | CB | GLU- 471 | 3.78 | 0 | Hydrophobic |
| C27 | CG | GLU- 471 | 3.67 | 0 | Hydrophobic |
| C34 | CG2 | THR- 474 | 4.43 | 0 | Hydrophobic |
| C23 | CB | THR- 474 | 3.92 | 0 | Hydrophobic |
| C33 | CG | MET- 475 | 4.42 | 0 | Hydrophobic |
| C33 | CD2 | PHE- 478 | 3.76 | 0 | Hydrophobic |
| C34 | CE2 | PHE- 478 | 4.37 | 0 | Hydrophobic |
| C33 | CG2 | ILE- 483 | 3.76 | 0 | Hydrophobic |
| C35 | CG2 | ILE- 483 | 4.24 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 484 | 3.59 | 0 | Hydrophobic |
| C10 | SD | MET- 499 | 3.62 | 0 | Hydrophobic |
| C15 | CE | MET- 499 | 3.89 | 0 | Hydrophobic |
| N7 | N | CYS- 502 | 3.05 | 173.12 | H-Bond (Protein Donor) |
| N36 | O | CYS- 502 | 2.94 | 146.57 | H-Bond (Ligand Donor) |
| C34 | CE2 | PHE- 542 | 3.5 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 553 | 3.45 | 0 | Hydrophobic |
| C35 | CG | LEU- 562 | 4.31 | 0 | Hydrophobic |
| O31 | N | ASP- 564 | 3.02 | 150.48 | H-Bond (Protein Donor) |
| C22 | CB | ASP- 564 | 4.13 | 0 | Hydrophobic |
| C27 | CG | ARG- 569 | 4.46 | 0 | Hydrophobic |
| C28 | CB | ARG- 569 | 3.61 | 0 | Hydrophobic |
| C25 | CB | ARG- 569 | 3.67 | 0 | Hydrophobic |
| C28 | CD1 | TYR- 570 | 3.69 | 0 | Hydrophobic |
