sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.290 Å
X-ray
2006-12-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.630 | 8.630 | 8.630 | 0.000 | 8.630 | 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 |
|---|---|
| F | 100 % |
| B-Factor: | 43.270 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 41 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.840 | 455.625 |
| % Hydrophobic | % Polar |
|---|---|
| 71.85 | 28.15 |
| According to VolSite | |
| HET Code: | SNL |
|---|---|
| Formula: | C24H32O4S |
| Molecular weight: | 416.573 g/mol |
| DrugBank ID: | DB00421 |
| Buried Surface Area: | 83.92 % |
| Polar Surface area: | 85.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 5 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 1.44666 | 23.2997 | 52.7527 |
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 |
| C14 | CG | LEU- 766 | 3.51 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 769 | 4.4 | 0 | Hydrophobic |
| C4 | CB | LEU- 769 | 3.71 | 0 | Hydrophobic |
| O57 | ND2 | ASN- 770 | 3.47 | 153.29 | H-Bond (Protein Donor) |
| C12 | CD2 | LEU- 772 | 3.47 | 0 | Hydrophobic |
| C3 | CB | ALA- 773 | 3.86 | 0 | Hydrophobic |
| C11 | CB | ALA- 773 | 3.65 | 0 | Hydrophobic |
| C10 | CH2 | TRP- 806 | 3.81 | 0 | Hydrophobic |
| C11 | CZ3 | TRP- 806 | 4.36 | 0 | Hydrophobic |
| C7 | CE | MET- 807 | 3.91 | 0 | Hydrophobic |
| C10 | CE | MET- 807 | 3.56 | 0 | Hydrophobic |
| C23 | SD | MET- 807 | 3.82 | 0 | Hydrophobic |
| C22 | SD | MET- 807 | 4.01 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 810 | 3.52 | 0 | Hydrophobic |
| C21 | CB | SER- 811 | 4.24 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 814 | 4.12 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 827 | 4.35 | 0 | Hydrophobic |
| C17 | CZ | PHE- 829 | 4.26 | 0 | Hydrophobic |
| S61 | CE2 | PHE- 829 | 3.68 | 0 | Hydrophobic |
| C8 | SD | MET- 845 | 4.4 | 0 | Hydrophobic |
| C13 | SD | MET- 845 | 3.6 | 0 | Hydrophobic |
| S61 | CE | MET- 845 | 4.19 | 0 | Hydrophobic |
| C17 | SG | CYS- 849 | 4.24 | 0 | Hydrophobic |
| C17 | CB | MET- 852 | 4.29 | 0 | Hydrophobic |
| C7 | CB | LEU- 938 | 4.2 | 0 | Hydrophobic |
| C8 | CD2 | PHE- 941 | 3.7 | 0 | Hydrophobic |
| C13 | CE2 | PHE- 941 | 3.93 | 0 | Hydrophobic |
| C10 | CB | CYS- 942 | 3.88 | 0 | Hydrophobic |
| C8 | CB | CYS- 942 | 4.16 | 0 | Hydrophobic |
