2.980 Å
X-ray
2001-08-24
Name: | HTH-type transcriptional regulator QacR |
---|---|
ID: | QACR_STAAU |
AC: | P0A0N4 |
Organism: | Staphylococcus aureus |
Reign: | Bacteria |
TaxID: | 1280 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 49.317 |
---|---|
Number of residues: | 21 |
Including | |
Standard Amino Acids: | 21 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.147 | 955.125 |
% Hydrophobic | % Polar |
---|---|
48.41 | 51.59 |
According to VolSite |
HET Code: | BER |
---|---|
Formula: | C20H18NO4 |
Molecular weight: | 336.361 g/mol |
DrugBank ID: | DB04115 |
Buried Surface Area: | 46.74 % |
Polar Surface area: | 40.79 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 0 |
Rings: | 5 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 2 |
X | Y | Z |
---|---|---|
109.828 | 45.6794 | 93.0512 |
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 |
C10 | CB | GLU- 58 | 3.59 | 0 | Hydrophobic |
C19 | CB | LYS- 60 | 4.37 | 0 | Hydrophobic |
C12 | CB | TRP- 61 | 4.01 | 0 | Hydrophobic |
C20 | CB | THR- 89 | 4.04 | 0 | Hydrophobic |
C16 | CB | THR- 89 | 3.62 | 0 | Hydrophobic |
C19 | CE2 | TYR- 93 | 3.71 | 0 | Hydrophobic |
C20 | CD2 | TYR- 93 | 4.49 | 0 | Hydrophobic |
DuAr | DuAr | TYR- 93 | 3.97 | 0 | Aromatic Edge/Face |
C17 | CE2 | TYR- 123 | 3.44 | 0 | Hydrophobic |
C9 | CB | TYR- 123 | 4 | 0 | Hydrophobic |