2.400 Å
X-ray
1993-08-27
Name: | Aspartate aminotransferase |
---|---|
ID: | AAT_ECOLI |
AC: | P00509 |
Organism: | Escherichia coli |
Reign: | Bacteria |
TaxID: | 83333 |
EC Number: | 2.6.1.1 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 17.716 |
---|---|
Number of residues: | 32 |
Including | |
Standard Amino Acids: | 32 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.045 | 394.875 |
% Hydrophobic | % Polar |
---|---|
44.44 | 55.56 |
According to VolSite |
HET Code: | NPL |
---|---|
Formula: | C9H15N2O5P |
Molecular weight: | 262.200 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 70.32 % |
Polar Surface area: | 133.98 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 5 |
H-Bond Donors: | 2 |
Rings: | 1 |
Aromatic rings: | 1 |
Anionic atoms: | 2 |
Cationic atoms: | 2 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
132.363 | 37.2463 | 26.5737 |
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 |
O4P | OG1 | THR- 116 | 2.82 | 146.67 | H-Bond (Protein Donor) |
O1P | OG1 | THR- 116 | 3.46 | 145.92 | H-Bond (Protein Donor) |
O1P | N | THR- 116 | 2.77 | 166.16 | H-Bond (Protein Donor) |
C3 | CB | TRP- 142 | 4.45 | 0 | Hydrophobic |
C5A | CH2 | TRP- 142 | 4.31 | 0 | Hydrophobic |
O3 | ND2 | ASN- 195 | 3.26 | 140.16 | H-Bond (Protein Donor) |
C2A | CB | ALA- 223 | 3.45 | 0 | Hydrophobic |
C5 | CB | ALA- 225 | 4.03 | 0 | Hydrophobic |
O2P | OG | SER- 257 | 3.22 | 144.88 | H-Bond (Protein Donor) |
O1P | NH2 | ARG- 266 | 2.73 | 141.56 | H-Bond (Protein Donor) |
O1P | NH1 | ARG- 266 | 3.32 | 123.36 | H-Bond (Protein Donor) |
O3P | NH2 | ARG- 266 | 3.32 | 134.23 | H-Bond (Protein Donor) |
O3P | NH1 | ARG- 266 | 3.05 | 143.57 | H-Bond (Protein Donor) |
O1P | CZ | ARG- 266 | 3.43 | 0 | Ionic (Protein Cationic) |
O3P | CZ | ARG- 266 | 3.59 | 0 | Ionic (Protein Cationic) |