sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 Å
X-ray
2013-02-07
| Name: | Peptidylprolyl isomerase |
|---|---|
| ID: | Q8I4V8_PLAF7 |
| AC: | Q8I4V8 |
| Organism: | Plasmodium falciparum |
| Reign: | Eukaryota |
| TaxID: | 36329 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 29 % |
| B | 71 % |
| B-Factor: | 60.211 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.046 | 1491.750 |
| % Hydrophobic | % Polar |
|---|---|
| 37.33 | 62.67 |
| According to VolSite | |
| HET Code: | D44 |
|---|---|
| Formula: | C16H16N4OS |
| Molecular weight: | 312.389 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.51 % |
| Polar Surface area: | 95.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -10.9926 | 4.47041 | -33.079 |
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 |
| S13 | CE1 | TYR- 44 | 4.12 | 0 | Hydrophobic |
| N18 | OD2 | ASP- 56 | 2.57 | 147.44 | H-Bond (Ligand Donor) |
| C10 | CZ | PHE- 65 | 3.42 | 0 | Hydrophobic |
| C11 | CE1 | PHE- 65 | 3.94 | 0 | Hydrophobic |
| C11 | CE1 | PHE- 65 | 3.86 | 0 | Hydrophobic |
| O1 | N | ILE- 75 | 3.19 | 160.4 | H-Bond (Protein Donor) |
| C12 | CG1 | ILE- 75 | 3.81 | 0 | Hydrophobic |
| C12 | CZ2 | TRP- 78 | 3.77 | 0 | Hydrophobic |
| S13 | CH2 | TRP- 78 | 3.42 | 0 | Hydrophobic |
| N15 | OH | TYR- 101 | 2.5 | 145.81 | H-Bond (Protein Donor) |
| C19 | SG | CYS- 106 | 3.85 | 0 | Hydrophobic |
| C20 | CB | SER- 109 | 4.44 | 0 | Hydrophobic |
| C19 | CD1 | ILE- 110 | 3.46 | 0 | Hydrophobic |
| C12 | CZ | PHE- 118 | 4.43 | 0 | Hydrophobic |
| S13 | CE1 | PHE- 118 | 4.02 | 0 | Hydrophobic |
