sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2002-04-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.110 | 9.110 | 9.110 | 0.000 | 9.110 | 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: | 22.947 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.467 | 303.750 |
| % Hydrophobic | % Polar |
|---|---|
| 72.22 | 27.78 |
| According to VolSite | |
| HET Code: | AOM |
|---|---|
| Formula: | C19H32O2 |
| Molecular weight: | 292.456 g/mol |
| DrugBank ID: | DB03882 |
| Buried Surface Area: | 81.62 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 21.6736 | 10.73 | 32.6494 |
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 |
| O3 | O | THR- 40 | 2.7 | 134.76 | H-Bond (Ligand Donor) |
| C3 | CB | SER- 42 | 4.45 | 0 | Hydrophobic |
| O3 | OG | SER- 42 | 2.74 | 158.39 | H-Bond (Protein Donor) |
| C4 | CE1 | PHE- 56 | 4.08 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 56 | 4.03 | 0 | Hydrophobic |
| C16 | CB | ASP- 65 | 4.25 | 0 | Hydrophobic |
| O17 | OD1 | ASP- 65 | 2.7 | 155.76 | H-Bond (Ligand Donor) |
| C18 | CB | PHE- 67 | 3.94 | 0 | Hydrophobic |
| C19 | CE1 | PHE- 67 | 3.79 | 0 | Hydrophobic |
| C6 | CD2 | PHE- 67 | 4.02 | 0 | Hydrophobic |
| C8 | CB | PHE- 67 | 3.65 | 0 | Hydrophobic |
| C18 | CG | LEU- 80 | 4 | 0 | Hydrophobic |
| O17 | ND2 | ASN- 82 | 3.02 | 158.69 | H-Bond (Protein Donor) |
| C19 | CG1 | VAL- 105 | 4.07 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 105 | 4.13 | 0 | Hydrophobic |
| C11 | SD | MET- 107 | 3.94 | 0 | Hydrophobic |
| C1 | CG | MET- 107 | 3.69 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 112 | 4.28 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 112 | 4.24 | 0 | Hydrophobic |
| C12 | CB | SER- 128 | 4.34 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 131 | 4.44 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 131 | 3.86 | 0 | Hydrophobic |
| C7 | SD | MET- 139 | 3.98 | 0 | Hydrophobic |
| C9 | CE | MET- 139 | 4.11 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 141 | 3.93 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 171 | 3.84 | 0 | Hydrophobic |
| O17 | O | HOH- 431 | 2.64 | 159.03 | H-Bond (Protein Donor) |
