sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2002-04-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.830 | 8.830 | 8.830 | 0.000 | 8.830 | 1 |
| Name: | Sex hormone-binding globulin |
|---|---|
| ID: | SHBG_HUMAN |
| AC: | P04278 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 25.267 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.366 | 307.125 |
| % Hydrophobic | % Polar |
|---|---|
| 69.23 | 30.77 |
| According to VolSite | |
| HET Code: | EST |
|---|---|
| Formula: | C18H24O2 |
| Molecular weight: | 272.382 g/mol |
| DrugBank ID: | DB00783 |
| Buried Surface Area: | 72.4 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 22.4795 | 11.1883 | 32.6041 |
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 |
| O17 | OG | SER- 42 | 2.7 | 162.82 | H-Bond (Protein Donor) |
| C17 | CB | SER- 42 | 3.97 | 0 | Hydrophobic |
| C17 | CZ | PHE- 56 | 4.17 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 56 | 3.87 | 0 | Hydrophobic |
| C9 | CD1 | PHE- 67 | 3.92 | 0 | Hydrophobic |
| C10 | CB | PHE- 67 | 3.99 | 0 | Hydrophobic |
| C6 | CB | PHE- 67 | 3.56 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 80 | 4.45 | 0 | Hydrophobic |
| O3 | ND2 | ASN- 82 | 2.91 | 167 | H-Bond (Protein Donor) |
| C12 | CG1 | VAL- 105 | 3.8 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 105 | 4.28 | 0 | Hydrophobic |
| O17 | O | VAL- 105 | 2.99 | 164.09 | H-Bond (Ligand Donor) |
| C1 | SD | MET- 107 | 4.06 | 0 | Hydrophobic |
| C11 | CG | MET- 107 | 3.88 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 112 | 4.04 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 112 | 4.41 | 0 | Hydrophobic |
| C2 | CB | SER- 128 | 3.92 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 131 | 3.76 | 0 | Hydrophobic |
| C6 | CE | MET- 139 | 4.13 | 0 | Hydrophobic |
| C15 | SD | MET- 139 | 4.12 | 0 | Hydrophobic |
| C18 | SD | MET- 139 | 4.41 | 0 | Hydrophobic |
| C8 | SD | MET- 139 | 3.95 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 141 | 3.52 | 0 | Hydrophobic |
| C16 | CE3 | TRP- 170 | 4.41 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 171 | 3.81 | 0 | Hydrophobic |
