3c8y: Difference between revisions

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[[Image:3c8y.~~jpg~~|left|200px]]

[[Image:3c8y.png|left|200px]]

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~~'''~~1.39 Angstrom crystal structure of Fe-only hydrogenase~~'''~~

===1.39 Angstrom crystal structure of Fe-only hydrogenase===

~~==Overview==~~

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~~An X~~-~~ray crystallographic refinement of the H~~-~~cluster of [FeFe]-hydrogenase from Clostridium pasteurianum has been carried out to close-to atomic resolution and is the highest resolution [FeFe]-hydrogenase presented to date.~~ The ~~1.39 A~~, anisotropically refined [FeFe]-hydrogenase structure provides a basis for examining the outstanding issue of the composition of the unique nonprotein dithiolate ligand of the H-cluster. In addition to influencing the electronic structure of the H-cluster, the ~~composition of the ligand has mechanistic implications due~~ to the ~~potential of the bridge-head gamma-group participating in proton transfer during catalysis~~. ~~In this work~~, ~~sequential density functional theory optimizations of~~ the ~~dithiolate ligand embedded in a 3~~.5-3.9 A protein environment provide an unbiased approach to examining the most likely composition of the ligand. Structural, conformational, and energetic considerations indicate a preference for dithiomethylether as an H-~~cluster ligand and strongly disfavor the dithiomethylammonium as a catalytic base for hydrogen production.~~

The line below this paragraph, {{ABSTRACT_PUBMED_18324814}}, adds the Publication Abstract to the page

(as it appears on PubMed at http://www.pubmed.gov), where 18324814 is the PubMed ID number.

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==About this Structure==

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[[Category: Metal-binding]]

[[Category: Oxidoreductase]]

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on ~~Thu Apr 24 09~~:53:22 2008''

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 20:41:09 2008''

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-[[Image:3c8y.jpg|left|200px]]
+{{Seed}}
+[[Image:3c8y.png|left|200px]]
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 {{STRUCTURE_3c8y|  PDB=3c8y  |  SCENE=  }}
-'''1.39 Angstrom crystal structure of Fe-only hydrogenase'''
+===1.39 Angstrom crystal structure of Fe-only hydrogenase===
-==Overview==
+<!--
-An X-ray crystallographic refinement of the H-cluster of [FeFe]-hydrogenase from Clostridium pasteurianum has been carried out to close-to atomic resolution and is the highest resolution [FeFe]-hydrogenase presented to date. The 1.39 A, anisotropically refined [FeFe]-hydrogenase structure provides a basis for examining the outstanding issue of the composition of the unique nonprotein dithiolate ligand of the H-cluster. In addition to influencing the electronic structure of the H-cluster, the composition of the ligand has mechanistic implications due to the potential of the bridge-head gamma-group participating in proton transfer during catalysis. In this work, sequential density functional theory optimizations of the dithiolate ligand embedded in a 3.5-3.9 A protein environment provide an unbiased approach to examining the most likely composition of the ligand. Structural, conformational, and energetic considerations indicate a preference for dithiomethylether as an H-cluster ligand and strongly disfavor the dithiomethylammonium as a catalytic base for hydrogen production.
+The line below this paragraph, {{ABSTRACT_PUBMED_18324814}}, adds the Publication Abstract to the page
+(as it appears on PubMed at http://www.pubmed.gov), where 18324814 is the PubMed ID number.
+-->
+{{ABSTRACT_PUBMED_18324814}}
 ==About this Structure==
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 [[Category: Metal-binding]]
 [[Category: Oxidoreductase]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Apr 24 09:53:22 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 20:41:09 2008''