1.800 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: | 17.572 |
---|---|
Number of residues: | 25 |
Including | |
Standard Amino Acids: | 25 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.758 | 263.250 |
% Hydrophobic | % Polar |
---|---|
57.69 | 42.31 |
According to VolSite |
HET Code: | 0MD |
---|---|
Formula: | C35H44NO10 |
Molecular weight: | 638.725 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 43.98 % |
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 |
---|---|---|
1.14335 | 2.88385 | 11.0588 |
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 | 3.37 | 123.64 | H-Bond (Protein Donor) |
CAT | CE2 | TYR- 57 | 3.72 | 0 | Hydrophobic |
CAA | CD1 | PHE- 67 | 3.67 | 0 | Hydrophobic |
CBQ | CB | ASP- 68 | 4.27 | 0 | Hydrophobic |
CAT | CZ | PHE- 77 | 3.86 | 0 | Hydrophobic |
CAR | CE2 | PHE- 77 | 3.75 | 0 | Hydrophobic |
CAR | CG1 | VAL- 86 | 3.95 | 0 | Hydrophobic |
CB | CB | VAL- 86 | 4.47 | 0 | Hydrophobic |
CB | CG1 | ILE- 87 | 4.18 | 0 | Hydrophobic |
CAC | CG2 | ILE- 87 | 3.81 | 0 | Hydrophobic |
CBO | CG2 | ILE- 87 | 3.82 | 0 | Hydrophobic |
O | N | ILE- 87 | 2.92 | 155.89 | H-Bond (Protein Donor) |
CAT | CH2 | TRP- 90 | 3.84 | 0 | Hydrophobic |
CAR | CD2 | TRP- 90 | 3.6 | 0 | Hydrophobic |
CB | CE2 | TRP- 90 | 3.4 | 0 | Hydrophobic |
OAF | OH | TYR- 113 | 2.59 | 157.18 | H-Bond (Protein Donor) |
CAZ | CE1 | TYR- 113 | 4.09 | 0 | Hydrophobic |
CAC | CD1 | TYR- 113 | 3.51 | 0 | Hydrophobic |
CAA | CB | LYS- 121 | 3.85 | 0 | Hydrophobic |
CAA | CD1 | ILE- 122 | 3.66 | 0 | Hydrophobic |
CB | CZ | PHE- 130 | 4.21 | 0 | Hydrophobic |