sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.650 Å
X-ray
2011-01-23
| Name: | Serine/threonine-protein kinase MRCK beta |
|---|---|
| ID: | MRCKB_HUMAN |
| AC: | Q9Y5S2 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 36.401 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.042 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.34 | 49.66 |
| According to VolSite | |
| HET Code: | NM7 |
|---|---|
| Formula: | C12H10FN3O2S |
| Molecular weight: | 279.290 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.92 % |
| Polar Surface area: | 126.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 12.7582 | -9.32568 | 18.3617 |
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 |
| SAL | CG1 | VAL- 90 | 3.68 | 0 | Hydrophobic |
| CAP | CG1 | VAL- 90 | 4.19 | 0 | Hydrophobic |
| CAI | CG2 | VAL- 90 | 3.39 | 0 | Hydrophobic |
| NAB | O | TYR- 156 | 3.47 | 170.57 | H-Bond (Ligand Donor) |
| OAD | N | TYR- 156 | 3.02 | 157.31 | H-Bond (Protein Donor) |
