1.590 Å
X-ray
2010-03-15
Name: | Transketolase |
---|---|
ID: | Q0P7Y3_CAMJE |
AC: | Q0P7Y3 |
Organism: | Campylobacter jejuni subsp. jejuni serotype O:2 |
Reign: | Bacteria |
TaxID: | 192222 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 18.568 |
---|---|
Number of residues: | 33 |
Including | |
Standard Amino Acids: | 30 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 2 |
Cofactors: | |
Metals: | CA |
Ligandability | Volume (Å3) |
---|---|
0.260 | 259.875 |
% Hydrophobic | % Polar |
---|---|
62.34 | 37.66 |
According to VolSite |
HET Code: | TPP |
---|---|
Formula: | C12H16N4O7P2S |
Molecular weight: | 422.291 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 52.7 % |
Polar Surface area: | 225.32 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 10 |
H-Bond Donors: | 1 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 3 |
Cationic atoms: | 1 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
3.22065 | -7.35031 | -45.4832 |
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 |
O3A | NE2 | HIS- 67 | 3.32 | 129.27 | H-Bond (Protein Donor) |
O1B | NE2 | HIS- 67 | 3.07 | 156.17 | H-Bond (Protein Donor) |
N4' | O | GLY- 114 | 2.83 | 166.19 | H-Bond (Ligand Donor) |
CM2 | CB | LEU- 116 | 4.13 | 0 | Hydrophobic |
C5' | CD1 | LEU- 116 | 3.83 | 0 | Hydrophobic |
S1 | CD1 | LEU- 116 | 3.84 | 0 | Hydrophobic |
CM4 | CD1 | LEU- 116 | 4.05 | 0 | Hydrophobic |
C6 | CD1 | LEU- 116 | 4.21 | 0 | Hydrophobic |
N3' | N | LEU- 116 | 2.98 | 169.4 | H-Bond (Protein Donor) |
O1A | N | GLY- 153 | 2.88 | 154.3 | H-Bond (Protein Donor) |
O2B | ND2 | ASN- 182 | 2.81 | 158.85 | H-Bond (Protein Donor) |
C7 | CB | SER- 185 | 3.97 | 0 | Hydrophobic |
CM4 | CD1 | ILE- 186 | 3.94 | 0 | Hydrophobic |
C6 | CG1 | ILE- 186 | 4.09 | 0 | Hydrophobic |
O1B | O | HOH- 782 | 3.31 | 124.88 | H-Bond (Protein Donor) |
O2A | CA | CA- 801 | 2.3 | 0 | Metal Acceptor |
O2B | CA | CA- 801 | 2.28 | 0 | Metal Acceptor |