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
| 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: | 24.079 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.463 | 313.875 |
| % Hydrophobic | % Polar |
|---|---|
| 68.82 | 31.18 |
| According to VolSite | |
| HET Code: | 1CA |
|---|---|
| Formula: | C21H30O3 |
| Molecular weight: | 330.461 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 85.61 % |
| Polar Surface area: | 54.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 27.4679 | 14.3051 | 20.1744 |
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 | 3.94 | 0 | Hydrophobic |
| C12 | CB | LEU- 769 | 3.72 | 0 | Hydrophobic |
| O21 | ND2 | ASN- 770 | 3.2 | 161.18 | H-Bond (Protein Donor) |
| C2 | CD2 | LEU- 772 | 3.81 | 0 | Hydrophobic |
| C11 | CB | ALA- 773 | 4.11 | 0 | Hydrophobic |
| C19 | CB | ALA- 773 | 3.59 | 0 | Hydrophobic |
| O3 | NE2 | GLN- 776 | 2.92 | 159.34 | H-Bond (Protein Donor) |
| C18 | CH2 | TRP- 806 | 4.23 | 0 | Hydrophobic |
| C19 | CZ3 | TRP- 806 | 4 | 0 | Hydrophobic |
| C8 | SD | MET- 807 | 4.03 | 0 | Hydrophobic |
| C15 | CE | MET- 807 | 3.95 | 0 | Hydrophobic |
| C18 | CE | MET- 807 | 3.85 | 0 | Hydrophobic |
| C7 | SD | MET- 807 | 4.02 | 0 | Hydrophobic |
| C6 | CB | SER- 810 | 3.9 | 0 | Hydrophobic |
| C19 | CB | SER- 810 | 3.52 | 0 | Hydrophobic |
| C6 | CB | SER- 811 | 4.17 | 0 | Hydrophobic |
| C2 | CD2 | PHE- 829 | 4.05 | 0 | Hydrophobic |
| C15 | CE | MET- 845 | 3.89 | 0 | Hydrophobic |
| C17 | SD | MET- 845 | 3.92 | 0 | Hydrophobic |
| C7 | SD | MET- 852 | 3.88 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 938 | 4.07 | 0 | Hydrophobic |
| C21 | CE2 | PHE- 941 | 4.45 | 0 | Hydrophobic |
| C16 | CD2 | PHE- 941 | 3.43 | 0 | Hydrophobic |
| C16 | CB | CYS- 942 | 4.39 | 0 | Hydrophobic |
| C18 | SG | CYS- 942 | 4.11 | 0 | Hydrophobic |
| O21 | OG1 | THR- 945 | 2.78 | 142.83 | H-Bond (Ligand Donor) |
| C21 | CG1 | VAL- 954 | 4.4 | 0 | Hydrophobic |
