sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2006-05-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.000 | 8.580 | 8.720 | 0.290 | 8.730 | 5 |
| Name: | cGMP-specific 3',5'-cyclic phosphodiesterase |
|---|---|
| ID: | PDE5A_HUMAN |
| AC: | O76074 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 3 % |
| B | 97 % |
| B-Factor: | 23.861 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | MG |
| Ligandability | Volume (Å3) |
|---|---|
| 1.229 | 1518.750 |
| % Hydrophobic | % Polar |
|---|---|
| 53.56 | 46.44 |
| According to VolSite | |
| HET Code: | VIA |
|---|---|
| Formula: | C22H31N6O4S |
| Molecular weight: | 475.584 g/mol |
| DrugBank ID: | DB00203 |
| Buried Surface Area: | 54.98 % |
| Polar Surface area: | 118.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 31.3858 | 160.524 | 16.7919 |
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 |
| C32 | CD2 | LEU- 765 | 4.43 | 0 | Hydrophobic |
| C31 | CB | ALA- 767 | 3.78 | 0 | Hydrophobic |
| C31 | CB | ILE- 768 | 4.5 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 782 | 4.48 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 782 | 4.23 | 0 | Hydrophobic |
| C1 | CB | ALA- 783 | 3.84 | 0 | Hydrophobic |
| C33 | CZ | PHE- 786 | 4.35 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 804 | 3.92 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 804 | 3.36 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 813 | 3.81 | 0 | Hydrophobic |
| C7 | CE | MET- 816 | 4.12 | 0 | Hydrophobic |
| C6 | CB | MET- 816 | 3.98 | 0 | Hydrophobic |
| C5 | CE | MET- 816 | 4.01 | 0 | Hydrophobic |
| C19 | CE | MET- 816 | 4.25 | 0 | Hydrophobic |
| O27 | NE2 | GLN- 817 | 2.9 | 169.68 | H-Bond (Protein Donor) |
| N22 | OE1 | GLN- 817 | 2.62 | 163.79 | H-Bond (Ligand Donor) |
| C2 | CG | GLN- 817 | 4.36 | 0 | Hydrophobic |
| C15 | CD1 | PHE- 820 | 4.45 | 0 | Hydrophobic |
| C8 | CB | PHE- 820 | 3.99 | 0 | Hydrophobic |
