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
2001-09-30
| Name: | Peptidyl-prolyl cis-trans isomerase FKBP1A |
|---|---|
| ID: | FKB1A_HUMAN |
| AC: | P62942 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 5.2.1.8 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 16.399 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.499 | 270.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.25 | 53.75 |
| According to VolSite | |
| HET Code: | SUB |
|---|---|
| Formula: | C23H28N2O5S2 |
| Molecular weight: | 476.609 g/mol |
| DrugBank ID: | DB01712 |
| Buried Surface Area: | 52.43 % |
| Polar Surface area: | 126.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| -34.9015 | 38.1155 | 32.1848 |
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 | CZ | TYR- 26 | 3.66 | 0 | Hydrophobic |
| C18 | CB | ASP- 37 | 4.29 | 0 | Hydrophobic |
| S1 | CE1 | PHE- 46 | 3.61 | 0 | Hydrophobic |
| S1 | CG1 | VAL- 55 | 3.88 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 56 | 4.2 | 0 | Hydrophobic |
| C15 | CG1 | ILE- 56 | 4.33 | 0 | Hydrophobic |
| O3 | N | ILE- 56 | 2.89 | 145.3 | H-Bond (Protein Donor) |
| C14 | CZ2 | TRP- 59 | 3.91 | 0 | Hydrophobic |
| C15 | CE2 | TRP- 59 | 3.45 | 0 | Hydrophobic |
| O2 | OH | TYR- 82 | 2.67 | 132.26 | H-Bond (Protein Donor) |
| C16 | CZ | TYR- 82 | 4.46 | 0 | Hydrophobic |
| C19 | CD1 | ILE- 90 | 4.1 | 0 | Hydrophobic |
| C20 | CG2 | ILE- 90 | 3.9 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 91 | 4.32 | 0 | Hydrophobic |
| C15 | CZ | PHE- 99 | 4.07 | 0 | Hydrophobic |
