sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
1996-08-21
| Name: | Peptidyl-prolyl cis-trans isomerase FKBP1A | Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform |
|---|---|---|
| ID: | FKB1A_BOVIN | PP2BA_BOVIN |
| AC: | P18203 | P48452 |
| Organism: | Bos taurus | |
| Reign: | Eukaryota | |
| TaxID: | 9913 | |
| EC Number: | 5.2.1.8 | 3.1.3.16 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 31 % |
| B | 18 % |
| C | 51 % |
| B-Factor: | 29.519 |
|---|---|
| Number of residues: | 48 |
| Including | |
| Standard Amino Acids: | 45 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.078 | 1231.875 |
| % Hydrophobic | % Polar |
|---|---|
| 40.00 | 60.00 |
| According to VolSite | |
| HET Code: | FK5 |
|---|---|
| Formula: | C44H69NO12 |
| Molecular weight: | 804.018 g/mol |
| DrugBank ID: | DB00864 |
| Buried Surface Area: | 69.84 % |
| 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 |
|---|---|---|
| 58.9849 | 43.0048 | 55.0017 |
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 | 3.94 | 0 | Hydrophobic |
| C10 | CE1 | PHE- 36 | 4.37 | 0 | Hydrophobic |
| C35 | CE1 | PHE- 36 | 4.26 | 0 | Hydrophobic |
| O6 | OD2 | ASP- 37 | 2.96 | 155.05 | H-Bond (Ligand Donor) |
| C17 | CE1 | PHE- 46 | 4.14 | 0 | Hydrophobic |
| C36 | CD1 | PHE- 46 | 3.72 | 0 | Hydrophobic |
| C41 | CZ | PHE- 46 | 3.65 | 0 | Hydrophobic |
| C4 | CE2 | PHE- 46 | 3.32 | 0 | Hydrophobic |
| C3 | CB | VAL- 55 | 4.01 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 55 | 3.55 | 0 | Hydrophobic |
| C3 | CG1 | ILE- 56 | 4.35 | 0 | Hydrophobic |
| C30 | CG2 | ILE- 56 | 4.02 | 0 | Hydrophobic |
| O2 | N | ILE- 56 | 2.84 | 137.7 | H-Bond (Protein Donor) |
| C5 | CZ2 | TRP- 59 | 3.83 | 0 | Hydrophobic |
| C3 | CE2 | TRP- 59 | 3.48 | 0 | Hydrophobic |
| C35 | CE2 | TYR- 82 | 4.14 | 0 | Hydrophobic |
| C42 | CE1 | TYR- 82 | 4.01 | 0 | Hydrophobic |
| C45 | CD1 | TYR- 82 | 3.82 | 0 | Hydrophobic |
| C30 | CE1 | TYR- 82 | 3.44 | 0 | Hydrophobic |
| O3 | OH | TYR- 82 | 2.77 | 172.47 | H-Bond (Protein Donor) |
| C12 | CD1 | ILE- 90 | 4.14 | 0 | Hydrophobic |
| C35 | CD1 | ILE- 90 | 4.16 | 0 | Hydrophobic |
| C35 | CG1 | ILE- 91 | 3.56 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 119 | 4.24 | 0 | Hydrophobic |
| C37 | CG1 | VAL- 119 | 4.2 | 0 | Hydrophobic |
| C18 | CB | ASN- 122 | 4.29 | 0 | Hydrophobic |
| C36 | CB | ASN- 122 | 4.1 | 0 | Hydrophobic |
| C37 | CB | ASN- 122 | 4.38 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 123 | 4.06 | 0 | Hydrophobic |
| C44 | CD2 | LEU- 343 | 4.19 | 0 | Hydrophobic |
| C18 | CZ2 | TRP- 352 | 3.94 | 0 | Hydrophobic |
| C38 | CE2 | TRP- 352 | 4.38 | 0 | Hydrophobic |
| C43 | CE2 | TRP- 352 | 4.48 | 0 | Hydrophobic |
| C44 | CZ2 | TRP- 352 | 4.19 | 0 | Hydrophobic |
| O8 | NE1 | TRP- 352 | 3.1 | 154.2 | H-Bond (Protein Donor) |
| C33 | CB | PRO- 355 | 4.29 | 0 | Hydrophobic |
| C21 | CD2 | PHE- 356 | 4.03 | 0 | Hydrophobic |
| C38 | CB | PHE- 356 | 3.87 | 0 | Hydrophobic |
| C23 | CD1 | PHE- 356 | 3.7 | 0 | Hydrophobic |
| C33 | CB | GLU- 359 | 4.47 | 0 | Hydrophobic |
| O9 | O | HOH- 520 | 3.05 | 160.83 | H-Bond (Protein Donor) |
