2.300 Å
X-ray
1997-04-12
Name: | Aldose reductase |
---|---|
ID: | ALDR_PIG |
AC: | P80276 |
Organism: | Sus scrofa |
Reign: | Eukaryota |
TaxID: | 9823 |
EC Number: | 1.1.1.21 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 31.527 |
---|---|
Number of residues: | 25 |
Including | |
Standard Amino Acids: | 24 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | NAP |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.378 | 401.625 |
% Hydrophobic | % Polar |
---|---|
78.15 | 21.85 |
According to VolSite |
HET Code: | TOL |
---|---|
Formula: | C16H13F3NO3S |
Molecular weight: | 356.340 g/mol |
DrugBank ID: | DB02383 |
Buried Surface Area: | 74.44 % |
Polar Surface area: | 84.69 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 0 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 1 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
67.5498 | 38.891 | 89.0353 |
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 |
C14 | CH2 | TRP- 20 | 3.7 | 0 | Hydrophobic |
C15 | CE2 | TRP- 20 | 3.48 | 0 | Hydrophobic |
C15 | CE1 | TYR- 48 | 4.22 | 0 | Hydrophobic |
O2 | OH | TYR- 48 | 2.71 | 155.54 | H-Bond (Protein Donor) |
C4 | SG | CYS- 80 | 4.3 | 0 | Hydrophobic |
O2 | NE2 | HIS- 110 | 2.64 | 137.89 | H-Bond (Protein Donor) |
C4 | CD2 | TRP- 111 | 3.73 | 0 | Hydrophobic |
C14 | CZ2 | TRP- 111 | 4.49 | 0 | Hydrophobic |
O3 | NE1 | TRP- 111 | 2.76 | 171.49 | H-Bond (Protein Donor) |
F2 | CZ | PHE- 115 | 3.94 | 0 | Hydrophobic |
C4 | CZ | PHE- 115 | 3.48 | 0 | Hydrophobic |
C1 | CE1 | PHE- 122 | 4.19 | 0 | Hydrophobic |
F3 | CD1 | PHE- 122 | 3.2 | 0 | Hydrophobic |
C12 | CE1 | PHE- 122 | 3.48 | 0 | Hydrophobic |
F2 | CG2 | VAL- 130 | 3.67 | 0 | Hydrophobic |
C14 | CH2 | TRP- 219 | 3.6 | 0 | Hydrophobic |
C14 | SG | CYS- 298 | 4.15 | 0 | Hydrophobic |
F1 | CD1 | LEU- 300 | 3.25 | 0 | Hydrophobic |
F2 | CB | LEU- 300 | 4.34 | 0 | Hydrophobic |
C14 | CD2 | LEU- 300 | 3.97 | 0 | Hydrophobic |
C2 | CG | LEU- 300 | 3.57 | 0 | Hydrophobic |
C11 | CD1 | LEU- 300 | 3.73 | 0 | Hydrophobic |
C7 | CG | LEU- 300 | 3.8 | 0 | Hydrophobic |
F1 | CB | SER- 302 | 3.84 | 0 | Hydrophobic |
F2 | CB | SER- 302 | 4.18 | 0 | Hydrophobic |
F2 | CB | CYS- 303 | 3.61 | 0 | Hydrophobic |
C4 | SG | CYS- 303 | 3.89 | 0 | Hydrophobic |
C15 | C4N | NAP- 318 | 3.53 | 0 | Hydrophobic |