sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
1991-05-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.400 | 9.600 | 9.700 | 0.140 | 9.700 | 3 |
| 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: | 10.802 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.345 | 276.750 |
| % Hydrophobic | % Polar |
|---|---|
| 45.12 | 54.88 |
| According to VolSite | |
| HET Code: | FK5 |
|---|---|
| Formula: | C44H69NO12 |
| Molecular weight: | 804.018 g/mol |
| DrugBank ID: | DB00864 |
| Buried Surface Area: | 39.31 % |
| Polar Surface area: | 178.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 12 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 22.2861 | 30.2187 | 23.6867 |
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 |
| C5 | CZ | TYR- 26 | 3.78 | 0 | Hydrophobic |
| C35 | CE2 | PHE- 36 | 4.28 | 0 | Hydrophobic |
| O6 | OD2 | ASP- 37 | 2.82 | 164.58 | H-Bond (Ligand Donor) |
| C17 | CE2 | PHE- 46 | 4.06 | 0 | Hydrophobic |
| C36 | CD2 | PHE- 46 | 3.84 | 0 | Hydrophobic |
| C37 | CE2 | PHE- 46 | 4.37 | 0 | Hydrophobic |
| C41 | CZ | PHE- 46 | 3.72 | 0 | Hydrophobic |
| C4 | CE1 | PHE- 46 | 3.52 | 0 | Hydrophobic |
| O10 | O | GLU- 54 | 2.67 | 128.76 | H-Bond (Ligand Donor) |
| C4 | CG1 | VAL- 55 | 3.92 | 0 | Hydrophobic |
| C3 | CG1 | ILE- 56 | 4.1 | 0 | Hydrophobic |
| C30 | CG2 | ILE- 56 | 3.88 | 0 | Hydrophobic |
| O2 | N | ILE- 56 | 2.81 | 150.33 | H-Bond (Protein Donor) |
| C5 | CZ2 | TRP- 59 | 3.73 | 0 | Hydrophobic |
| C3 | CE2 | TRP- 59 | 3.39 | 0 | Hydrophobic |
| C35 | CZ | TYR- 82 | 4.16 | 0 | Hydrophobic |
| C42 | CE2 | TYR- 82 | 4.18 | 0 | Hydrophobic |
| C45 | CD2 | TYR- 82 | 4.17 | 0 | Hydrophobic |
| C30 | CE2 | TYR- 82 | 3.87 | 0 | Hydrophobic |
| O3 | OH | TYR- 82 | 2.77 | 173.78 | H-Bond (Protein Donor) |
| C35 | CB | HIS- 87 | 4.45 | 0 | Hydrophobic |
| C35 | CD1 | ILE- 91 | 3.63 | 0 | Hydrophobic |
