Control of iron-sulfur bond character by the variation of iron-sulfur torsion angles in the iron(III) site of rubredoxin

1987 ◽  
Vol 26 (12) ◽  
pp. 1978-1981 ◽  
Author(s):  
Norikazu Ueyama ◽  
Takashi Sugawara ◽  
Kazuyuki Tatsumi ◽  
Akira Nakamura
Keyword(s):  
Torsion Angles ◽  
Iron Sulfur ◽  
Bond Character ◽  
Sulfur Bond

scholarly journals The rupture mechanism of rubredoxin is more complex than previously thought

2020 ◽  
Vol 11 (23) ◽  
pp. 6036-6044
Author(s):  
Maximilian Scheurer ◽  
Andreas Dreuw ◽  
Martin Head-Gordon ◽  
Tim Stauch
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Strain Analysis ◽  
Rupture Force ◽  
Iron Sulfur ◽  
Hydrogen Bond Networks ◽  
Dynamics Simulations ◽  
Rupture Mechanism ◽  
Sulfur Bond

Using steered molecular dynamics simulations and strain analysis it is shown that, in contrast to previous assumptions, the experimentally found low rupture force of the iron–sulfur-bond in rubredoxin cannot be explained by hydrogen bond networks.

ChemInform Abstract: Iron-Sulfur Bond Lengths in Ferrous-CO Heme Complexes as a Function of Sulfur Donor Type.

ChemInform ◽  
1987 ◽  
Vol 18 (11) ◽  
Author(s):  
L.-S. KAU ◽  
E. W. SVASTITS ◽  
J. H. DAWSON ◽  
K. O. HODGSON
Keyword(s):  
Bond Lengths ◽  
Iron Sulfur ◽  
Donor Type ◽  
Sulfur Bond ◽  
Sulfur Donor

Iron-sulfur bond lengths in ferrous-carbonyl heme complexes as a function of sulfur donor type

1986 ◽  
Vol 25 (23) ◽  
pp. 4307-4309 ◽  
Author(s):  
Lung Shan Kau ◽  
Edmund W. Svastits ◽  
John H. Dawson ◽  
Keith O. Hodgson
Keyword(s):  
Bond Lengths ◽  
Iron Sulfur ◽  
Donor Type ◽  
Sulfur Bond ◽  
Sulfur Donor

Resonance Raman detection of an iron-sulfur bond in cytochrome P 450cam

1982 ◽  
Vol 104 (20) ◽  
pp. 5469-5472 ◽  
Author(s):  
P. M. Champion ◽  
B. R. Stallard ◽  
G. C. Wagner ◽  
I. C. Gunsalus
Keyword(s):  
Resonance Raman ◽  
Iron Sulfur ◽  
Sulfur Bond

Conformational Preference of Acetyl-Azaalanine-N-Methyl Amide

2000 ◽  
Vol 214 (12) ◽  
Author(s):  
S. Ro ◽  
C.-J. Yoon
Keyword(s):  
Hydrogen Bonding ◽  
Drug Discovery ◽  
Double Bond ◽  
The Other ◽  
Conformational Preference ◽  
Torsion Angles ◽  
Polyproline Ii ◽  
Peptide Engineering ◽  
The Stability ◽  
Bond Character

Conformational preference of Ac-AzAla-NHMe has been investigated using ab initio calculations. Azaalanine in peptides prefer to adopt two conformational families including four conformations in which (φ,ψ) are (-90°, -13°), (90°, 13°), (-70°, 164°) and (70°, -164°). The stability at φ = ±90° is explained by repulsion of lone pairs on the nitrogens and hydrogen bonding between Ac-N and terminal N(Me)H. On the other hand, the angle ψ adopts only ~0° or 180° since the N(Me)-C(O) bond has double bond character. One conformational family in which the (φ,ψ) torsion angles are (-90°, -13°) or (90°, 13°), is similar to the i+2 position of typical β-I or β-II turns. The other conformation in which the (φ,ψ) torsion angles are (-70°, 164°) or (70°, -164°), is similar to the polyproline II structure appearing in collagen. We believe that these results are useful in designing constrained peptidomimetics for drug discovery and peptide engineering.

The Iron−Sulfur Bond in Cytochromec

1999 ◽  
Vol 103 (33) ◽  
pp. 7031-7035 ◽  
Author(s):  
Carme Rovira ◽  
Paolo Carloni ◽  
Michele Parrinello
Keyword(s):  
Iron Sulfur ◽  
Sulfur Bond

ChemInform Abstract: Control of Fe-S Bond Character by the Variation of Fe-S Torsion Angles in the Iron(III) Site of Rubredoxin

ChemInform ◽  
1987 ◽  
Vol 18 (42) ◽  
Author(s):  
N. UEYAMA ◽  
T. SUGAWARA ◽  
K. TATSUMI ◽  
A. NAKAMURA
Keyword(s):  
Torsion Angles ◽  
Bond Character

scholarly journals N-(Pyrazin-2-yl)adamantane-1-carboxamide

IUCrData ◽  
2016 ◽  
Vol 1 (8) ◽  
Author(s):  
Błażej Dziuk ◽  
Borys Ośmiałowski ◽  
Krzysztof Ejsmont ◽  
Bartosz Zarychta
Keyword(s):  
Double Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Amide Bond ◽  
Torsion Angles ◽  
Double Bond Character ◽  
Pyrazine Ring ◽  
Compound C ◽  
Bond Character ◽  
Good Agreement

Molecules of the title compound, C15H19N3O, are composed of an adamantine unit and a pyrazine ring connected to each other through an amide bond. The H—N—C=O moiety is close to planar [C—N—C—O and C—N—C—C torsion angles of 4.7 (2) and −173.8 (1)°, respectively]. The N3—C5 bond has partial double-bond character [1.370 (1) Å]. The geometries of the pyrazine ring and the adamantane substituent are normal and in good agreement with closely related structures. In the crystal, molecules are connected by N—H...O hydrogen bonds, forming zigzag chains in the [001] direction and are arranged in a herringbone fashion.

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