sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2005-10-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.660 | 6.940 | 6.820 | 0.330 | 7.600 | 5 |
| Name: | Rho-associated protein kinase 1 |
|---|---|
| ID: | ROCK1_HUMAN |
| AC: | Q13464 |
| 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: | 61.233 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.728 | 820.125 |
| % Hydrophobic | % Polar |
|---|---|
| 46.09 | 53.91 |
| According to VolSite | |
| HET Code: | Y27 |
|---|---|
| Formula: | C14H22N3O |
| Molecular weight: | 248.344 g/mol |
| DrugBank ID: | DB08756 |
| Buried Surface Area: | 58.93 % |
| Polar Surface area: | 69.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -1.17489 | 134.986 | 20.6245 |
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 |
| C15 | CD1 | ILE- 82 | 3.75 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 90 | 4.31 | 0 | Hydrophobic |
| C32 | CG2 | VAL- 90 | 3.41 | 0 | Hydrophobic |
| C13 | CB | ALA- 103 | 4.41 | 0 | Hydrophobic |
| C32 | CD | LYS- 105 | 4.22 | 0 | Hydrophobic |
| C13 | CE | MET- 153 | 4.11 | 0 | Hydrophobic |
| N11 | N | MET- 156 | 3 | 164.81 | H-Bond (Protein Donor) |
| C42 | CB | ASP- 202 | 4.44 | 0 | Hydrophobic |
| N43 | OD1 | ASN- 203 | 2.8 | 121.54 | H-Bond (Ligand Donor) |
| C36 | CD2 | LEU- 205 | 4.27 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 205 | 3.78 | 0 | Hydrophobic |
| C13 | CG | LEU- 205 | 4.24 | 0 | Hydrophobic |
| C36 | CB | ALA- 215 | 4.02 | 0 | Hydrophobic |
| N43 | OD1 | ASP- 216 | 3.05 | 153.01 | H-Bond (Ligand Donor) |
| N43 | OD1 | ASP- 216 | 3.05 | 0 | Ionic (Ligand Cationic) |
| C34 | CB | ASP- 216 | 3.85 | 0 | Hydrophobic |
