sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2006-02-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.430 | 9.340 | 9.570 | 0.520 | 9.850 | 6 |
| Name: | Coagulation factor X |
|---|---|
| ID: | FA10_HUMAN |
| AC: | P00742 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.4.21.6 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 27.039 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.373 | 405.000 |
| % Hydrophobic | % Polar |
|---|---|
| 30.83 | 69.17 |
| According to VolSite | |
| HET Code: | 4QC |
|---|---|
| Formula: | C29H27F3N5O2 |
| Molecular weight: | 534.552 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.86 % |
| Polar Surface area: | 85.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 21.0423 | 5.87272 | 57.1029 |
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 |
| N7 | O | LYS- 96 | 3.15 | 163.01 | H-Bond (Ligand Donor) |
| C22 | CB | TYR- 99 | 4.12 | 0 | Hydrophobic |
| F2 | CD | ARG- 143 | 4.39 | 0 | Hydrophobic |
| F2 | CG | GLU- 146 | 3.51 | 0 | Hydrophobic |
| C22 | CB | PHE- 174 | 3.48 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 189 | 2.92 | 143.22 | H-Bond (Ligand Donor) |
| C | CB | ALA- 190 | 4.15 | 0 | Hydrophobic |
| F2 | SG | CYS- 191 | 3.88 | 0 | Hydrophobic |
| F2 | CB | GLN- 192 | 4.03 | 0 | Hydrophobic |
| C4 | CB | GLN- 192 | 4.43 | 0 | Hydrophobic |
| C | CG1 | VAL- 213 | 3.5 | 0 | Hydrophobic |
| C18 | CE3 | TRP- 215 | 3.45 | 0 | Hydrophobic |
| C15 | CB | TRP- 215 | 3.69 | 0 | Hydrophobic |
| O1 | N | GLY- 216 | 2.98 | 154.5 | H-Bond (Protein Donor) |
| N1 | O | GLY- 218 | 3.49 | 157.92 | H-Bond (Ligand Donor) |
| C6 | SG | CYS- 220 | 3.95 | 0 | Hydrophobic |
| F2 | SG | CYS- 220 | 3.85 | 0 | Hydrophobic |
