sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.340 Å
X-ray
2004-12-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.410 | 9.410 | 9.410 | 0.000 | 9.410 | 1 |
| Name: | Mineralocorticoid receptor |
|---|---|
| ID: | MCR_HUMAN |
| AC: | P08235 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 39.613 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.681 | 486.000 |
| % Hydrophobic | % Polar |
|---|---|
| 70.14 | 29.86 |
| According to VolSite | |
| HET Code: | STR |
|---|---|
| Formula: | C21H30O2 |
| Molecular weight: | 314.462 g/mol |
| DrugBank ID: | DB00396 |
| Buried Surface Area: | 80.19 % |
| Polar Surface area: | 34.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 122.598 | -23.3113 | 12.0082 |
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 | CD2 | LEU- 766 | 3.67 | 0 | Hydrophobic |
| C1 | CB | LEU- 769 | 4.4 | 0 | Hydrophobic |
| C11 | CB | LEU- 769 | 3.9 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 772 | 3.8 | 0 | Hydrophobic |
| C11 | CB | ALA- 773 | 4.33 | 0 | Hydrophobic |
| C19 | CB | ALA- 773 | 3.72 | 0 | Hydrophobic |
| C1 | CB | ALA- 773 | 3.96 | 0 | Hydrophobic |
| O3 | NE2 | GLN- 776 | 3.34 | 150.67 | H-Bond (Protein Donor) |
| C19 | CZ3 | TRP- 806 | 4.49 | 0 | Hydrophobic |
| C8 | SD | MET- 807 | 3.91 | 0 | Hydrophobic |
| C18 | CE | MET- 807 | 3.73 | 0 | Hydrophobic |
| C19 | SD | MET- 807 | 4.42 | 0 | Hydrophobic |
| C6 | SD | MET- 807 | 4.03 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 810 | 3.49 | 0 | Hydrophobic |
| C6 | CB | SER- 811 | 3.81 | 0 | Hydrophobic |
| O3 | NH1 | ARG- 817 | 3.39 | 151.58 | H-Bond (Protein Donor) |
| C2 | CD2 | PHE- 829 | 4.22 | 0 | Hydrophobic |
| C21 | SD | MET- 845 | 4.47 | 0 | Hydrophobic |
| C15 | CE | MET- 845 | 3.58 | 0 | Hydrophobic |
| C17 | SD | MET- 845 | 3.47 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 848 | 4.34 | 0 | Hydrophobic |
| C7 | SD | MET- 852 | 3.84 | 0 | Hydrophobic |
| C7 | CG | LEU- 938 | 4.41 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 938 | 3.99 | 0 | Hydrophobic |
| C16 | CD2 | PHE- 941 | 3.65 | 0 | Hydrophobic |
| C18 | SG | CYS- 942 | 3.59 | 0 | Hydrophobic |
| C21 | CG2 | THR- 945 | 4.48 | 0 | Hydrophobic |
