2.100 Å
X-ray
2008-04-17
Name: | Aldo-keto reductase family 1 member C21 |
---|---|
ID: | AK1CL_MOUSE |
AC: | Q91WR5 |
Organism: | Mus musculus |
Reign: | Eukaryota |
TaxID: | 10090 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 34.357 |
---|---|
Number of residues: | 26 |
Including | |
Standard Amino Acids: | 24 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 1 |
Cofactors: | NAP |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.679 | 357.750 |
% Hydrophobic | % Polar |
---|---|
60.38 | 39.62 |
According to VolSite |
HET Code: | HXS |
---|---|
Formula: | C18H22O2 |
Molecular weight: | 270.366 g/mol |
DrugBank ID: | DB07931 |
Buried Surface Area: | 71.73 % |
Polar Surface area: | 40.46 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 2 |
H-Bond Donors: | 2 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 5 |
X | Y | Z |
---|---|---|
-58.0422 | -13.5042 | -18.4947 |
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 |
C1 | CB | ALA- 24 | 3.83 | 0 | Hydrophobic |
O16 | N | LEU- 25 | 2.8 | 170.76 | H-Bond (Protein Donor) |
C18 | CD2 | LEU- 27 | 4.46 | 0 | Hydrophobic |
C | CD2 | LEU- 27 | 4.1 | 0 | Hydrophobic |
O16 | O | TYR- 55 | 3.31 | 142.02 | H-Bond (Ligand Donor) |
C4 | CD1 | TYR- 55 | 3.44 | 0 | Hydrophobic |
C3 | CB | TYR- 55 | 3.46 | 0 | Hydrophobic |
O15 | NE2 | HIS- 117 | 2.81 | 132.58 | H-Bond (Protein Donor) |
O15 | OH | TYR- 118 | 3.13 | 137.2 | H-Bond (Ligand Donor) |
C17 | CZ | PHE- 129 | 3.94 | 0 | Hydrophobic |
C18 | CE2 | PHE- 129 | 4.18 | 0 | Hydrophobic |
C19 | CG | TYR- 224 | 3.82 | 0 | Hydrophobic |
C20 | CD1 | TYR- 224 | 3.28 | 0 | Hydrophobic |
C8 | CE2 | TRP- 227 | 4.03 | 0 | Hydrophobic |
C20 | CD2 | TRP- 227 | 3.9 | 0 | Hydrophobic |
C10 | CZ2 | TRP- 227 | 3.25 | 0 | Hydrophobic |