2.250 Å
X-ray
2005-04-28
Name: | 2-dehydro-3-deoxyphosphooctonate aldolase |
---|---|
ID: | KDSA_AQUAE |
AC: | O66496 |
Organism: | Aquifex aeolicus |
Reign: | Bacteria |
TaxID: | 224324 |
EC Number: | 2.5.1.55 |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 53.500 |
---|---|
Number of residues: | 24 |
Including | |
Standard Amino Acids: | 24 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.417 | 810.000 |
% Hydrophobic | % Polar |
---|---|
34.17 | 65.83 |
According to VolSite |
HET Code: | 2PG |
---|---|
Formula: | C3H4O7P |
Molecular weight: | 183.033 g/mol |
DrugBank ID: | DB01709 |
Buried Surface Area: | 72.87 % |
Polar Surface area: | 142.59 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 7 |
H-Bond Donors: | 1 |
Rings: | 0 |
Aromatic rings: | 0 |
Anionic atoms: | 3 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
41.2703 | 33.4459 | 9.21336 |
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 |
O1 | NZ | LYS- 2041 | 3.29 | 139.26 | H-Bond (Protein Donor) |
O1 | NZ | LYS- 2041 | 3.29 | 0 | Ionic (Protein Cationic) |
O1 | NZ | LYS- 2046 | 3.02 | 0 | Ionic (Protein Cationic) |
C3 | CB | ASP- 2081 | 4.41 | 0 | Hydrophobic |
O3 | OD2 | ASP- 2081 | 2.7 | 146.35 | H-Bond (Ligand Donor) |
O2 | NE2 | GLN- 2099 | 3.09 | 137.48 | H-Bond (Protein Donor) |
O3 | NE2 | GLN- 2099 | 2.58 | 121.36 | H-Bond (Protein Donor) |
C3 | CB | PRO- 2101 | 3.96 | 0 | Hydrophobic |
O2P | N | ALA- 2102 | 2.82 | 149.68 | H-Bond (Protein Donor) |
O2 | NZ | LYS- 2124 | 2.62 | 122.16 | H-Bond (Protein Donor) |
O3P | NZ | LYS- 2124 | 2.59 | 146.15 | H-Bond (Protein Donor) |
O2 | NZ | LYS- 2124 | 2.62 | 0 | Ionic (Protein Cationic) |
O3P | NZ | LYS- 2124 | 2.59 | 0 | Ionic (Protein Cationic) |
O4P | CZ | ARG- 2154 | 3.05 | 0 | Ionic (Protein Cationic) |
O4P | NE | ARG- 2154 | 2.95 | 125.08 | H-Bond (Protein Donor) |