Crystal Structure of a Synthetic High-Valent Complex with an Fe2(μ-O)2Diamond Core. Implications for the Core Structures of Methane Monooxygenase Intermediate Q and Ribonucleotide Reductase Intermediate X

1999 ◽  
Vol 121 (22) ◽  
pp. 5230-5237 ◽  
Author(s):  
Hua-Fen Hsu ◽  
Yanhong Dong ◽  
Lijin Shu ◽  
Victor G. Young ◽  
Lawrence Que
Keyword(s):  
Crystal Structure ◽  
Ribonucleotide Reductase ◽  
Methane Monooxygenase ◽  
The Core ◽  
High Valent

Explorations of the Nonheme High-Valent Iron-Oxo Landscape: Crystal Structure of a Synthetic High-valent Complex with an [FeIV2(mu-O)2] Diamond Core Relevant to the Chemistry of sMMOH

2021 ◽  
Author(s):  
Gregory T Rohde ◽  
Genqiang Xue ◽  
Lawrence Que
Keyword(s):  
Crystal Structure ◽  
Active Site ◽  
Methane Monooxygenase ◽  
Methanotrophic Bacteria ◽  
High Valent ◽  
Soluble Enzymes

Methanotrophic bacteria utilize methane monooxygenase (MMO) to carry out the first step in metabolizing methane. The soluble enzymes employ a hydroxylase component (sMMOH) with a nonheme diiron active site that...

scholarly journals Crystal Structure of African Swine Fever Virus pS273R Protease and Implications for Inhibitor Design

2020 ◽  
Vol 94 (10) ◽  
Author(s):  
Guobang Li ◽  
Xiaoxia Liu ◽  
Mengyuan Yang ◽  
Guangshun Zhang ◽  
Zhengyang Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structural Information ◽  
African Swine Fever Virus ◽  
African Swine Fever ◽  
Hydrolytic Activity ◽  
Viral Disease ◽  
Fever Virus ◽  
Dna Virus ◽  
Core Domain ◽  
The Core

ABSTRACT African swine fever (ASF) is a highly contagious hemorrhagic viral disease of domestic and wild pigs that is responsible for serious economic and production losses. It is caused by the African swine fever virus (ASFV), a large and complex icosahedral DNA virus of the Asfarviridae family. Currently, there is no effective treatment or approved vaccine against the ASFV. pS273R, a specific SUMO-1 cysteine protease, catalyzes the maturation of the pp220 and pp62 polyprotein precursors into core-shell proteins. Here, we present the crystal structure of the ASFV pS273R protease at a resolution of 2.3 Å. The overall structure of the pS273R protease is represented by two domains named the “core domain” and the N-terminal “arm domain.” The “arm domain” contains the residues from M1 to N83, and the “core domain” contains the residues from N84 to A273. A structure analysis reveals that the “core domain” shares a high degree of structural similarity with chlamydial deubiquitinating enzyme, sentrin-specific protease, and adenovirus protease, while the “arm domain” is unique to ASFV. Further, experiments indicated that the “arm domain” plays an important role in maintaining the enzyme activity of ASFV pS273R. Moreover, based on the structural information of pS273R, we designed and synthesized several peptidomimetic aldehyde compounds at a submolar 50% inhibitory concentration, which paves the way for the design of inhibitors to target this severe pathogen. IMPORTANCE African swine fever virus, a large and complex icosahedral DNA virus, causes a deadly infection in domestic pigs. In addition to Africa and Europe, countries in Asia, including China, Vietnam, and Mongolia, were negatively affected by the hazards posed by ASFV outbreaks in 2018 and 2019, at which time more than 30 million pigs were culled. Until now, there has been no vaccine for protection against ASFV infection or effective treatments to cure ASF. Here, we solved the high-resolution crystal structure of the ASFV pS273R protease. The pS273R protease has a two-domain structure that distinguishes it from other members of the SUMO protease family, while the unique “arm domain” has been proven to be essential for its hydrolytic activity. Moreover, the peptidomimetic aldehyde compounds designed to target the substrate binding pocket exert prominent inhibitory effects and can thus be used in a potential lead for anti-ASFV drug development.

scholarly journals Planar and distorted indigo as the core motif in novel chromophoric liquid crystals

2015 ◽  
Vol 39 (11) ◽  
pp. 8291-8301 ◽  
Author(s):  
Jan H. Porada ◽  
Jörg-M. Neudörfl ◽  
Dirk Blunk
Keyword(s):  
Crystal Structure ◽  
Liquid Crystals ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Phase Behaviour ◽  
Core Motif ◽  
The Core

The phase behaviour of calamitic indigoid liquid crystals was investigated and rationalised on the basis of a crystal structure analysis.

scholarly journals Synthesis and structural characterization of hexa-μ2-chlorido-μ4-oxido-tetrakis{[4-(phenylethynyl)pyridine-κN]copper(II)} dichloromethane monosolvate

2021 ◽  
Vol 77 (1) ◽  
pp. 42-46
Author(s):  
Rayya A. Al Balushi ◽  
Muhammad S. Khan ◽  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Kieran Molloy ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structural Characterization ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
The Core ◽  
Dimensional Network ◽  
Packing Arrangement

In the crystal structure of the title compound, [Cu4Cl6O(C13H9N)4]·CH2Cl2, the core molecular structure consists of a Cu4 tetrahedron with a central interstitial O atom. Each edge of the Cu4 tetrahedron is bridged by a chlorido ligand. Each copper(II) cation is coordinated to the central O atom, two chlorido ligands and one N atom of the 4-phenylethynylpyridine ligand. In the crystal, the molecules are linked by intermolecular C—H...Cl interactions. Furthermore, C—H...π and π–π interactions also connect the molecules, forming a three-dimensional network. Hirshfeld surface analysis indicates that the most important contributions for the packing arrangement are from H...H and C...H/H...C interactions.

BINDING ENERGY OF HYDROGEN TO MIXED AND SCREW DISLOCATION

2005 ◽  
Vol 12 (02) ◽  
pp. 227-232 ◽  
Author(s):  
S. B. GESARI ◽  
B. L. IRIGOYEN ◽  
A. JUAN
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Binding Energy ◽  
Dominant Role ◽  
Dislocation Core ◽  
Electron Delocalization ◽  
The Core ◽  
Mixed Dislocation ◽  
Overlap Population ◽  
Bcc Iron

We have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined. It was found that the total energy of the cluster decreases when the hydrogen is located at the core. This effect is higher in a mixed dislocation in accordance with the experimental data. The computed results show that hydrogen is a strong embrittler and that a decrease in the Fe–Fe overlap population plays a dominant role in the decohesion of the crystal structure.

Fatigue in Engine Design

1953 ◽  
Vol 57 (513) ◽  
pp. 580-584
Author(s):  
F. M. Owner
Keyword(s):  
Crystal Structure ◽  
Heat Treatment ◽  
Cold Work ◽  
Controlled Atmosphere ◽  
The Core ◽  
Test Conditions ◽  
Engine Design ◽  
The Difference ◽  
Cylindrical Test ◽  
Effect Of Surface

The difference in outlook between metallurgist, physicist and designer on the problem of fatigue of metals is due not only to the differences in training and method but also in immediate objective, however closely their ultimate objectives may coincide.Physicists consider fatigue in terms of crystal structure and composition of the constituents of the crystal, noting in passing that certain types of crystal structures are associated with poor fatigue strength. The metallurgist's prime interest lies in the effect of surface finish, heat treatment, the physical condition of the surface, such as degree of cold work, the effect of carburised and nitrided cases having different hardness from the core. Both think in terms of controlled condition tests, with idealised test conditions such as cylindrical test specimens, close control of changes of section, polished surfaces of only a few micro-inches surface roughness, operating in a controlled atmosphere.

Crystal Structure of the Ribonucleotide Reductase R2 Mutant that Accumulates a μ-1,2-Peroxodiiron(III) Intermediate during Oxygen Activation

2000 ◽  
Vol 122 (14) ◽  
pp. 3255-3261 ◽  
Author(s):  
Walter C. Voegtli ◽  
Nelly Khidekel ◽  
Jeffrey Baldwin ◽  
Brenda A. Ley ◽  
J. Martin Bollinger, ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ribonucleotide Reductase ◽  
Oxygen Activation ◽  
Ribonucleotide Reductase R2
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