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| 100 | 1 | _ | |a Hermann, Johannes |0 0000-0003-2686-3771 |b 0 |
| 245 | _ | _ | |a Neutron and X-ray crystal structures of Lactobacillus brevis alcohol dehydrogenase reveal new insights into hydrogen-bonding pathways |
| 260 | _ | _ | |a Oxford [u.a.] |c 2018 |b Blackwell |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a Lactobacillus brevis alcohol dehydrogenase (LbADH) is a well studied homotetrameric enzyme which catalyzes the enantioselective reduction of prochiral ketones to the corresponding secondary alcohols. LbADH is stable and enzymatically active at elevated temperatures and accepts a broad range of substrates, making it a valuable tool in industrial biocatalysis. Here, the expression, purification and crystallization of LbADH to generate large, single crystals with a volume of up to 1 mm3 suitable for neutron diffraction studies are described. Neutron diffraction data were collected from an H/D-exchanged LbADH crystal using the BIODIFF instrument at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany to a resolution dmin of 2.15 Å in 16 days. This allowed the first neutron crystal structure of LbADH to be determined. The neutron structure revealed new details of the hydrogen-bonding network originating from the ion-binding site of LbADH and provided new insights into the reasons why divalent magnesium (Mg2+) or manganese (Mn2+) ions are necessary for its activity. X-ray diffraction data were obtained from the same crystal at the European Synchrotron Radiation Facility (ESRF), Grenoble, France to a resolution dmin of 1.48 Å. The high-resolution X-ray structure suggested partial occupancy of Mn2+ and Mg2+ at the ion-binding site. This is supported by the different binding affinity of Mn2+ and Mg2+ to the tetrameric structure calculated via free-energy molecular-dynamics simulations. |
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| 700 | 1 | _ | |a Nowotny, Phillip |0 0000-0002-0767-1603 |b 1 |
| 700 | 1 | _ | |a Schrader, Tobias E. |0 P:(DE-Juel1)138266 |b 2 |
| 700 | 1 | _ | |a Biggel, Philipp |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Hekmat, Dariusch |0 0000-0003-0263-232X |b 4 |
| 700 | 1 | _ | |a Weuster-Botz, Dirk |0 0000-0002-1171-4194 |b 5 |e Corresponding author |
| 773 | _ | _ | |a 10.1107/S2053230X18015273 |g Vol. 74, no. 12, p. 754 - 764 |0 PERI:(DE-600)2175956-X |n 12 |p 754 - 764 |t Acta crystallographica / F Structural biology communications Section F |v 74 |y 2018 |x 2053-230X |
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