1.070 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: | 10.298 |
---|---|
Number of residues: | 27 |
Including | |
Standard Amino Acids: | 27 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.677 | 293.625 |
% Hydrophobic | % Polar |
---|---|
52.87 | 47.13 |
According to VolSite |
HET Code: | 0MC |
---|---|
Formula: | C35H44NO10 |
Molecular weight: | 638.725 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 43.99 % |
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 |
---|---|---|
9.8783 | -1.53498 | -10.3368 |
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 | 3.46 | 129.25 | H-Bond (Protein Donor) |
CAT | CZ | TYR- 57 | 3.57 | 0 | Hydrophobic |
CAQ | CD1 | PHE- 67 | 3.9 | 0 | Hydrophobic |
OAI | OD2 | ASP- 68 | 2.75 | 160.38 | H-Bond (Ligand Donor) |
CAT | CZ | PHE- 77 | 3.65 | 0 | Hydrophobic |
CAR | CG1 | VAL- 86 | 4.2 | 0 | Hydrophobic |
CAL | CG1 | VAL- 86 | 4 | 0 | Hydrophobic |
CB | CG1 | ILE- 87 | 4.17 | 0 | Hydrophobic |
CAC | CG2 | ILE- 87 | 3.85 | 0 | Hydrophobic |
CBO | CG2 | ILE- 87 | 3.82 | 0 | Hydrophobic |
O | N | ILE- 87 | 2.94 | 162.51 | H-Bond (Protein Donor) |
CAT | CH2 | TRP- 90 | 3.84 | 0 | Hydrophobic |
CB | CE2 | TRP- 90 | 3.42 | 0 | Hydrophobic |
OAF | OH | TYR- 113 | 2.73 | 168.94 | H-Bond (Protein Donor) |
CAZ | CE1 | TYR- 113 | 4.27 | 0 | Hydrophobic |
CAC | CD1 | TYR- 113 | 3.58 | 0 | Hydrophobic |
CAA | CB | SER- 118 | 3.81 | 0 | Hydrophobic |
CAA | CD1 | ILE- 122 | 3.48 | 0 | Hydrophobic |
CB | CZ | PHE- 130 | 4.15 | 0 | Hydrophobic |