sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2005-07-13
| 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: | 22.562 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.579 | 310.500 |
| % Hydrophobic | % Polar |
|---|---|
| 72.83 | 27.17 |
| According to VolSite | |
| HET Code: | STR |
|---|---|
| Formula: | C21H30O2 |
| Molecular weight: | 314.462 g/mol |
| DrugBank ID: | DB00396 |
| Buried Surface Area: | 84.62 % |
| 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 |
|---|---|---|
| 19.3486 | 48.8608 | 15.9807 |
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 | CB | LEU- 766 | 4.1 | 0 | Hydrophobic |
| C1 | CB | LEU- 769 | 4.36 | 0 | Hydrophobic |
| C11 | CB | LEU- 769 | 3.73 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 772 | 3.98 | 0 | Hydrophobic |
| C11 | CB | ALA- 773 | 4.22 | 0 | Hydrophobic |
| C1 | CB | ALA- 773 | 3.64 | 0 | Hydrophobic |
| O3 | NE2 | GLN- 776 | 3.21 | 146.79 | H-Bond (Protein Donor) |
| C18 | CH2 | TRP- 806 | 4.39 | 0 | Hydrophobic |
| C19 | CZ3 | TRP- 806 | 3.98 | 0 | Hydrophobic |
| C8 | SD | MET- 807 | 3.94 | 0 | Hydrophobic |
| C18 | CE | MET- 807 | 3.82 | 0 | Hydrophobic |
| C7 | SD | MET- 807 | 3.82 | 0 | Hydrophobic |
| C15 | CE | MET- 807 | 4.04 | 0 | Hydrophobic |
| C6 | CB | SER- 810 | 4.13 | 0 | Hydrophobic |
| C19 | CB | SER- 810 | 3.63 | 0 | Hydrophobic |
| C6 | CB | SER- 811 | 4.48 | 0 | Hydrophobic |
| O3 | NH2 | ARG- 817 | 2.88 | 128.65 | H-Bond (Protein Donor) |
| C2 | CD2 | PHE- 829 | 4.19 | 0 | Hydrophobic |
| C16 | SD | MET- 845 | 3.62 | 0 | Hydrophobic |
| C6 | SD | MET- 852 | 3.75 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 938 | 4.42 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 938 | 4.1 | 0 | Hydrophobic |
| C16 | CD2 | PHE- 941 | 3.43 | 0 | Hydrophobic |
| C18 | SG | CYS- 942 | 3.74 | 0 | Hydrophobic |
| C21 | CG2 | THR- 945 | 4.09 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 954 | 4.29 | 0 | Hydrophobic |
| C21 | CZ | PHE- 956 | 4.22 | 0 | Hydrophobic |
