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Research Article

Crystal Structure of 4-Hydroxyphenylpyruvate Dioxygenase in Complex with Substrate Reveals a New Starting Point for Herbicide Discovery

Table 1

Key interatomic distances (in Å) and relative Gibbs free energies (in kcal/mol) for different HPPD complexes.

ComplexInteratomic distancesGrelRMSD
D1D2D3D4D5

HPPD(Co2+)-HPPA(enol)2.2102.0321.4211.3341.5230.000.141
HPPD(Co2+)-HPPA(ketone)2.2182.1341.2431.5411.579-19.26 0.043
HPPD(Fe2+)-HPPA(enol)2.2762.0212.3921.3211.5100.00.551
HPPD(Fe2+)-HPPA(ketone)2.3172.1421.2201.5121.574-13.27 §0.073
Exp.2.1712.0981.1851.5291.5300.000

The naming of complexes and interatomic distances are described in Figure 2.
The RMSD (in Å) of the calculated distances (D1 to D5) from those in the X-ray crystal structure.
Calculated by using the HPPD(Co2+)-HPPA(enol) complex as reference.
§ Calculated by using the HPPD(Fe2+)-HPPA(enol) complex as reference.