sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
1993-08-05
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 10.593 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.633 | 290.250 |
| % Hydrophobic | % Polar |
|---|---|
| 46.51 | 53.49 |
| According to VolSite | |
| HET Code: | SB1 |
|---|---|
| Formula: | C24H39NO6 |
| Molecular weight: | 437.570 g/mol |
| DrugBank ID: | DB08520 |
| Buried Surface Area: | 56.07 % |
| Polar Surface area: | 89.98 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 31.658 | -42.7779 | -21.2714 |
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 |
| C23 | CE2 | TYR- 26 | 4.5 | 0 | Hydrophobic |
| C24 | CZ | TYR- 26 | 3.36 | 0 | Hydrophobic |
| C27 | CE1 | PHE- 36 | 4.19 | 0 | Hydrophobic |
| C5 | CB | ASP- 37 | 4.21 | 0 | Hydrophobic |
| C15 | CZ | PHE- 46 | 3.87 | 0 | Hydrophobic |
| C23 | CE2 | PHE- 46 | 3.52 | 0 | Hydrophobic |
| C13 | CE1 | PHE- 46 | 3.81 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 55 | 4.41 | 0 | Hydrophobic |
| C23 | CG1 | VAL- 55 | 4.27 | 0 | Hydrophobic |
| O20 | N | ILE- 56 | 2.88 | 161.13 | H-Bond (Protein Donor) |
| C22 | CE2 | TRP- 59 | 3.47 | 0 | Hydrophobic |
| C23 | CH2 | TRP- 59 | 3.9 | 0 | Hydrophobic |
| C24 | CZ2 | TRP- 59 | 4.5 | 0 | Hydrophobic |
| O2 | OH | TYR- 82 | 2.76 | 171.77 | H-Bond (Protein Donor) |
| C5 | CD1 | ILE- 90 | 3.89 | 0 | Hydrophobic |
| C27 | CG2 | ILE- 90 | 3.93 | 0 | Hydrophobic |
| C27 | CG1 | ILE- 91 | 3.98 | 0 | Hydrophobic |
| C22 | CE1 | PHE- 99 | 4.42 | 0 | Hydrophobic |
