sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.840 Å
X-ray
2012-03-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.320 | 8.320 | 8.320 | 0.000 | 8.320 | 1 |
| Name: | Tyrosine-protein kinase Fes/Fps |
|---|---|
| ID: | FES_HUMAN |
| AC: | P07332 |
| 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: | 25.784 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.015 | 405.000 |
| % Hydrophobic | % Polar |
|---|---|
| 49.17 | 50.83 |
| According to VolSite | |
| HET Code: | GUI |
|---|---|
| Formula: | C30H41ClN7O3S |
| Molecular weight: | 615.210 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 49.93 % |
| Polar Surface area: | 112.51 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 1.72402 | 19.0492 | 27.4335 |
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 |
| C21 | CB | ILE- 567 | 3.84 | 0 | Hydrophobic |
| C34 | CG1 | ILE- 567 | 3.96 | 0 | Hydrophobic |
| C35 | CD1 | ILE- 567 | 3.87 | 0 | Hydrophobic |
| C11 | CB | ILE- 567 | 4.14 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 567 | 3.78 | 0 | Hydrophobic |
| C34 | CB | VAL- 575 | 3.95 | 0 | Hydrophobic |
| C35 | CG1 | VAL- 575 | 3.65 | 0 | Hydrophobic |
| C32 | CG2 | VAL- 575 | 3.93 | 0 | Hydrophobic |
| C1 | CB | ALA- 588 | 3.45 | 0 | Hydrophobic |
| O41 | NZ | LYS- 590 | 2.8 | 142.44 | H-Bond (Protein Donor) |
| CL | CD | LYS- 590 | 4.23 | 0 | Hydrophobic |
| CL | CG1 | VAL- 620 | 4.3 | 0 | Hydrophobic |
| CL | CE | MET- 636 | 3.76 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 638 | 4.36 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 638 | 4.1 | 0 | Hydrophobic |
| N5 | N | VAL- 639 | 2.98 | 172.8 | H-Bond (Protein Donor) |
| N7 | O | VAL- 639 | 3.1 | 137.63 | H-Bond (Ligand Donor) |
| C18 | CG2 | THR- 646 | 4.03 | 0 | Hydrophobic |
| C38 | CD2 | LEU- 690 | 4.05 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 690 | 3.6 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 690 | 3.98 | 0 | Hydrophobic |
| C38 | CB | SER- 700 | 4.37 | 0 | Hydrophobic |
| C37 | CB | ASP- 701 | 4.25 | 0 | Hydrophobic |
| O41 | O | HOH- 1077 | 3.24 | 151.69 | H-Bond (Protein Donor) |
| O40 | O | HOH- 1193 | 2.7 | 179.98 | H-Bond (Protein Donor) |
