Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN |
| |
Institution: | 2. Haldor Topsøe A/S, Kongens Lyngby, Denmark;3. Southern Federal University, Rostov-on-Don, Russia;4. European Synchrotron Radiation Facility (ESRF), Grenoble, France |
| |
Abstract: | Peptide deformylase (PDF, EC 3.5.1.27) is essential for the normal growth of eubacterium but not for mammalians. Recently, PDF has been studied as a target for new antibiotics. In this paper, X-ray absorption spectroscopy was employed to determine the local structure around the zinc ion of PDF from Leptospira Interrogans in dry powder, because it is very difficult to obtain the crystallized sample of LiPDF. We performed X-ray absorption near edge structure (XANES) calculation and reconstructed successfully the local geometry of the active center, and the results from calculations show that a water molecule (Wat1) has moved towards the zinc ion and lies in the distance range to coordinate with the zinc ion weakly. In addition, the sensitivity of theoretical spectra to the different ligand bodies was evaluated in terms of goodness-of-fit. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|