sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2012-08-09
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.850 | 8.850 | 8.850 | 0.000 | 8.850 | 1 |
| Name: | Non-receptor tyrosine-protein kinase TYK2 |
|---|---|
| ID: | TYK2_HUMAN |
| AC: | P29597 |
| 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: | 38.034 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.999 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.15 | 53.85 |
| According to VolSite | |
| HET Code: | 0XP |
|---|---|
| Formula: | C17H11Cl2FN4O2 |
| Molecular weight: | 393.199 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.65 % |
| Polar Surface area: | 94.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -7.51688 | -8.49373 | -17.3013 |
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 |
| C1 | CD1 | LEU- 903 | 4.37 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 903 | 4.08 | 0 | Hydrophobic |
| CL1 | CB | LEU- 903 | 3.98 | 0 | Hydrophobic |
| F1 | CD2 | LEU- 903 | 3.3 | 0 | Hydrophobic |
| CL1 | CB | VAL- 911 | 3.48 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 911 | 4.19 | 0 | Hydrophobic |
| C1 | CB | ALA- 928 | 4 | 0 | Hydrophobic |
| C1 | CD1 | ILE- 960 | 4.28 | 0 | Hydrophobic |
| C26 | CE1 | TYR- 980 | 3.82 | 0 | Hydrophobic |
| N3 | N | VAL- 981 | 3.25 | 149.51 | H-Bond (Protein Donor) |
| N20 | O | VAL- 981 | 2.74 | 167.37 | H-Bond (Ligand Donor) |
| N18 | NE | ARG- 1027 | 3.15 | 148.78 | H-Bond (Protein Donor) |
| CL2 | CB | ASN- 1028 | 4.49 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 1030 | 3.72 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 1030 | 3.65 | 0 | Hydrophobic |
| CL2 | CD1 | LEU- 1030 | 4.01 | 0 | Hydrophobic |
| CL2 | CB | ASP- 1041 | 3.79 | 0 | Hydrophobic |
