sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.480 Å
X-ray
2012-02-17
| Name: | Peptidyl-prolyl cis-trans isomerase FKBP5 |
|---|---|
| ID: | FKBP5_HUMAN |
| AC: | Q13451 |
| 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: | 10.450 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.684 | 293.625 |
| % Hydrophobic | % Polar |
|---|---|
| 45.98 | 54.02 |
| According to VolSite | |
| HET Code: | 0MC |
|---|---|
| Formula: | C35H44NO10 |
| Molecular weight: | 638.725 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 46.79 % |
| Polar Surface area: | 151.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 10 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 15 |
| X | Y | Z |
|---|---|---|
| 32.4256 | 12.2812 | -19.6922 |
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 |
| OAG | OH | TYR- 57 | 3.43 | 129.3 | H-Bond (Protein Donor) |
| CAT | CZ | TYR- 57 | 3.58 | 0 | Hydrophobic |
| CAA | CD1 | PHE- 67 | 3.63 | 0 | Hydrophobic |
| OAI | OD2 | ASP- 68 | 2.82 | 157.41 | H-Bond (Ligand Donor) |
| CAT | CZ | PHE- 77 | 3.7 | 0 | Hydrophobic |
| CAR | CE2 | PHE- 77 | 3.63 | 0 | Hydrophobic |
| CAW | CZ | PHE- 77 | 3.79 | 0 | Hydrophobic |
| CBL | CZ | PHE- 77 | 3.48 | 0 | Hydrophobic |
| CAW | CB | PHE- 79 | 4.37 | 0 | Hydrophobic |
| CAR | CG1 | VAL- 86 | 4.06 | 0 | Hydrophobic |
| CAP | CG1 | VAL- 86 | 4.21 | 0 | Hydrophobic |
| CB | CG1 | ILE- 87 | 4.26 | 0 | Hydrophobic |
| CAC | CG2 | ILE- 87 | 3.97 | 0 | Hydrophobic |
| CBO | CG2 | ILE- 87 | 3.89 | 0 | Hydrophobic |
| O | N | ILE- 87 | 2.98 | 159.95 | H-Bond (Protein Donor) |
| CAT | CH2 | TRP- 90 | 3.95 | 0 | Hydrophobic |
| CAR | CD2 | TRP- 90 | 3.63 | 0 | Hydrophobic |
| CB | CE2 | TRP- 90 | 3.48 | 0 | Hydrophobic |
| OAF | OH | TYR- 113 | 2.65 | 166.71 | H-Bond (Protein Donor) |
| CAZ | CE1 | TYR- 113 | 4.14 | 0 | Hydrophobic |
| CAC | CD1 | TYR- 113 | 3.52 | 0 | Hydrophobic |
| CAA | CB | LYS- 121 | 3.93 | 0 | Hydrophobic |
| CAA | CD1 | ILE- 122 | 3.75 | 0 | Hydrophobic |
| CAQ | CG1 | ILE- 122 | 3.8 | 0 | Hydrophobic |
| CB | CZ | PHE- 130 | 4.37 | 0 | Hydrophobic |
