Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy

Ogata, Hideaki; Krämer, Tobias; Wang, Hongxin; Schilter, David; Pelmenschikov, Vladimir; van Gastel, Maurice; Neese, Frank; Rauchfuss, Thomas B.; Gee, Leland B.; Scott, Aubrey D.; Yoda, Yoshitaka; Tanaka, Yoshihito; Lubitz, Wolfgang; Cramer, Stephen P.

doi:10.1038/ncomms8890

Title: Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy

Journal Article · Mon Aug 10 00:00:00 EDT 2015 · Nature Communications

DOI:https://doi.org/10.1038/ncomms8890· OSTI ID:1256036

Ogata, Hideaki ^[1]; Krämer, Tobias ^[1]; Wang, Hongxin ^[2];

^[3]; Pelmenschikov, Vladimir ^[4]; van Gastel, Maurice ^[1]; Neese, Frank ^[1]; Rauchfuss, Thomas B. ^[3];

^[5]; Scott, Aubrey D. ^[5]; Yoda, Yoshitaka ^[6]; Tanaka, Yoshihito ^[7]; Lubitz, Wolfgang ^[1]; Cramer, Stephen P. ^[2]

Max Planck Inst. for Chemical Energy Conversion, Mulheim, (Germany)
Univ. of California, Davis, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Illinois, Urbana, IL (United States)
Technical Univ. Berlin (Germany)
Univ. of California, Davis, CA (United States)
SPring-8/JASRI, Hyogo (Japan)
RIKEN SPring-8, Hyogo (Japan)

The metabolism of many anaerobes relies on [NiFe]-hydrogenases, whose characterization when bound to substrates has proven non-trivial. Presented here is direct evidence for a hydride bridge in the active site of the 57Fe-labelled fully reduced Ni-R form of Desulfovibrio vulgaris Miyazaki F [NiFe]-hydrogenase. A unique ‘wagging’ mode involving H- motion perpendicular to the Ni(μ-H)57Fe plane was studied using 57Fe-specific nuclear resonance vibrational spectroscopy and density functional theory (DFT) calculations. On Ni(μ-D)57Fe deuteride substitution, this wagging causes a characteristic perturbation of Fe–CO/CN bands. Spectra have been interpreted by comparison with Ni(μ-H/D)57Fe enzyme mimics [(dppe)Ni(μ-pdt)(μ-H/D)57Fe(CO)3]+ and DFT calculations, which collectively indicate a low-spin Ni(II)(μ-H)Fe(II) core for Ni-R, with H- binding Ni more tightly than Fe. Lastly, the present methodology is also relevant to characterizing Fe–H moieties in other important natural and synthetic catalysts.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: FG02-90ER14146

OSTI ID:: 1256036

Journal Information:: Nature Communications, Vol. 6; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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