1.960 Å
X-ray
2008-09-17
Name: | Inorganic pyrophosphatase |
---|---|
ID: | Q3JUV5_BURP1 |
AC: | Q3JUV5 |
Organism: | Burkholderia pseudomallei |
Reign: | Bacteria |
TaxID: | 320372 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 26.055 |
---|---|
Number of residues: | 20 |
Including | |
Standard Amino Acids: | 19 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.652 | 310.500 |
% Hydrophobic | % Polar |
---|---|
46.74 | 53.26 |
According to VolSite |
HET Code: | 11X |
---|---|
Formula: | C12H12N2 |
Molecular weight: | 184.237 g/mol |
DrugBank ID: | DB06851 |
Buried Surface Area: | 44.19 % |
Polar Surface area: | 24.92 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 2 |
H-Bond Donors: | 1 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 3 |
X | Y | Z |
---|---|---|
7.66093 | -23.3112 | -28.5499 |
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 |
C11 | CG1 | VAL- 54 | 3.5 | 0 | Hydrophobic |
C4 | CG2 | ILE- 75 | 3.78 | 0 | Hydrophobic |
C10 | CG2 | ILE- 75 | 3.93 | 0 | Hydrophobic |
N8 | O | THR- 76 | 2.82 | 151.06 | H-Bond (Ligand Donor) |
C3 | CB | PRO- 77 | 4.23 | 0 | Hydrophobic |
C5 | CG2 | THR- 118 | 3.43 | 0 | Hydrophobic |
C11 | CD2 | LEU- 131 | 4.32 | 0 | Hydrophobic |
C14 | CD2 | LEU- 131 | 4.46 | 0 | Hydrophobic |
C12 | CD1 | LEU- 131 | 3.33 | 0 | Hydrophobic |