Crystal structures of CYP

Recently a crystal structure of CYP 2B4 has been published (pdb code 1P05) [22]. 

Attempts to calculate the site of metabolism based on molecular orbital theory have met with some success. Currently the state-of-the-art method is to calculate an electron density map of molecules using quantum mechanics and then calculate a steric factor using knowledge of the CYP active site.116 Taken together these two parameters have successfully predicted the sites of oxidation for limited sets of molecules.116 This approach may be dramatically enhanced as the crystal structures of more mammalian CYP enzymes become available.126-128... 

The analysis of the cytochrome crystal structures reveals extensive differences among the mammalian and the human CYPs that may reflect the structural flexibility of these enzymes and therefore the broad substrate specificity observed. In general, the secondary elements and the overall structure of the CYP are conserved. Nevertheless, it seems that in most enzymes, the most flexible regions are located between the F-G helixes and the B-C loop. For example in the CYP2B4 apoprotein (lpo5) the... 

Recently, several CYP crystal structures have been deposited in the P D B and could be used to understand the different metabolic properties. From the analysis of the different protein structures, it could be concluded that in general CYPs maintain the secondary elements across the different subfamilies, but they have a quite high flexibility, accommodating the protein structures to the ligand bound in the enzyme cavity. 

Table 1 Selection of 52 of the 120 CYP Homology Models Built So Far Based on Available CYP Crystal Structures... 

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