Phthalate dioxygenase reductase

J Li, MR Nelson, CY Peng, D Bashford, L Noodleman. Incorporating protein environments in density functional theory A self-consistent reaction field calculation of redox potentials of [2Ee2S] clusters in feiTedoxm and phthalate dioxygenase reductase. J Phys Chem A 102 6311-6324, 1998. 

The structure of phthalate dioxygenase reductase that transfers electrons directly from NADPH to phthalate dioxygenase has been determined by X-ray crystallography (119). In class II or class III dioxygenases, the ferredoxin obligately transfers electrons from the reductase to the terminal dioxygenase (64a) it can be either a Rieske-type ferredoxin or a ferredoxin containing a 4-cysteine coordinated [2Fe-2S] cluster. 

Phthalate dioxygenase, 47 119 ENDOR and ESEEM studies, 47 132 spin-spin interactions, 47 466 Phthalate dioxygenase reductase, structure, 47 150... 

FIGURE 11. stereo diagram of phthalate dioxygenase reductase. The FMN- and NADPH-binding domains are on the top and the 2Fe-2S binding domain is on the bottom. The FMN and 2Fe-2S prosthetic groups are shown as skeletal models. 

Correll, C. C., Batie, C. J., Ballou, D. P., and Ludwig, M. L., 1992, Phthalate dioxygenase reductase a modular structure for electron transfer from pyridine nucleotides to [2Ee-2S], Science 258 1604nl610. 

Similarly, for 2Fe(2-,3-) clusters in protein environments, the redox shift between Anabaena ferredoxin (a single domain protein) and phthalate dioxygenase reductase (PDR, a three-domain protein which is reasonably homologous in the first domain) was reasonably reproduced PDR has a more positive potential by about 0.2 eV and the theoretical shift prediction is close to this, whether by a single cycle Poisson-Boltzmann calculation or with more elaborate SCRF methodology. This redox shift can be traced mainly to one additional strong N—H—S hydrogen bond... 

One of the two important parts of enzyme is a flavo-iron-sulfur protein with NADH-dependent oxidoreductase activity. The reductase is a monomeric 34 kDa (in case of phthalate dioxygenase reductase) flavo-iron-sulfur protein containing flavin mononucleotide (FMN) and a plant-ferredoxin-type [2Fe-2S] center in a 1 1 ratio [372]. Structure of this part of the enzyme has been studied recently by X-ray crystallographic analysis [375], low-temperature EPR [383], and kinetically [378]. 

---