1.140 Å
X-ray
2010-03-27
Name: | Aldose reductase |
---|---|
ID: | ALDR_HUMAN |
AC: | P15121 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 1.1.1.21 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 10.655 |
---|---|
Number of residues: | 34 |
Including | |
Standard Amino Acids: | 33 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | NAP |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.829 | 313.875 |
% Hydrophobic | % Polar |
---|---|
67.74 | 32.26 |
According to VolSite |
HET Code: | 393 |
---|---|
Formula: | C16H12ClN2O6 |
Molecular weight: | 363.729 g/mol |
DrugBank ID: | DB07030 |
Buried Surface Area: | 77.95 % |
Polar Surface area: | 124.28 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 1 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 7 |
X | Y | Z |
---|---|---|
17.8637 | 9.80196 | -12.0052 |
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 |
C18 | CD2 | TRP- 20 | 3.6 | 0 | Hydrophobic |
C15 | CE2 | TRP- 20 | 3.37 | 0 | Hydrophobic |
C13 | CG1 | VAL- 47 | 4.44 | 0 | Hydrophobic |
CL1 | CG2 | VAL- 47 | 4.09 | 0 | Hydrophobic |
CL1 | CD1 | TYR- 48 | 3.94 | 0 | Hydrophobic |
C18 | CE1 | TYR- 48 | 4.26 | 0 | Hydrophobic |
O21 | OH | TYR- 48 | 2.7 | 160.41 | H-Bond (Protein Donor) |
C24 | SG | CYS- 80 | 4.38 | 0 | Hydrophobic |
O21 | NE2 | HIS- 110 | 2.7 | 151.92 | H-Bond (Protein Donor) |
O20 | NE1 | TRP- 111 | 2.98 | 158.2 | H-Bond (Protein Donor) |
DuAr | DuAr | TRP- 111 | 3.49 | 0 | Aromatic Face/Face |
C25 | CB | TRP- 111 | 4.3 | 0 | Hydrophobic |
C25 | CG2 | VAL- 113 | 3.88 | 0 | Hydrophobic |
C11 | CZ | PHE- 122 | 3.3 | 0 | Hydrophobic |
C18 | SG | CYS- 298 | 4.07 | 0 | Hydrophobic |
O3 | N | LEU- 300 | 3.03 | 153.74 | H-Bond (Protein Donor) |
C5 | CG | LEU- 300 | 3.53 | 0 | Hydrophobic |
C6 | CD1 | LEU- 300 | 3.5 | 0 | Hydrophobic |
C25 | SG | CYS- 303 | 3.79 | 0 | Hydrophobic |
C18 | C4N | NAP- 500 | 3.54 | 0 | Hydrophobic |