sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
1995-10-18
| 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: | 17.621 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.616 | 249.750 |
| % Hydrophobic | % Polar |
|---|---|
| 56.76 | 43.24 |
| According to VolSite | |
| HET Code: | FK5 |
|---|---|
| Formula: | C44H69NO12 |
| Molecular weight: | 804.018 g/mol |
| DrugBank ID: | DB00864 |
| Buried Surface Area: | 34.99 % |
| 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 |
|---|---|---|
| 22.4801 | 30.5868 | 24.1937 |
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 | 3.64 | 0 | Hydrophobic |
| C35 | CE1 | PHE- 36 | 4.11 | 0 | Hydrophobic |
| O6 | OD2 | ASP- 37 | 2.61 | 167.53 | H-Bond (Ligand Donor) |
| C41 | CZ | PHE- 46 | 3.62 | 0 | Hydrophobic |
| C44 | CE1 | PHE- 46 | 3.97 | 0 | Hydrophobic |
| C4 | CE2 | PHE- 46 | 3.69 | 0 | Hydrophobic |
| O10 | O | GLU- 54 | 2.7 | 152.23 | H-Bond (Ligand Donor) |
| C3 | CB | VAL- 55 | 4.46 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 55 | 4.32 | 0 | Hydrophobic |
| C3 | CG1 | ILE- 56 | 4.01 | 0 | Hydrophobic |
| C30 | CG2 | ILE- 56 | 3.72 | 0 | Hydrophobic |
| O2 | N | ILE- 56 | 2.96 | 146.89 | H-Bond (Protein Donor) |
| C5 | CZ2 | TRP- 59 | 4.13 | 0 | Hydrophobic |
| C4 | CD2 | TRP- 59 | 3.6 | 0 | Hydrophobic |
| C30 | CE1 | TYR- 82 | 4.25 | 0 | Hydrophobic |
| C35 | CE2 | TYR- 82 | 4.18 | 0 | Hydrophobic |
| C42 | CE1 | TYR- 82 | 4.35 | 0 | Hydrophobic |
| C45 | CD1 | TYR- 82 | 4.32 | 0 | Hydrophobic |
| O3 | OH | TYR- 82 | 2.57 | 171.48 | H-Bond (Protein Donor) |
| C35 | CG2 | VAL- 87 | 4.46 | 0 | Hydrophobic |
| C35 | CG1 | ILE- 91 | 4.14 | 0 | Hydrophobic |
| C3 | CZ | PHE- 99 | 4.41 | 0 | Hydrophobic |
