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crystal structure transporter

Zhengrong Yang, Qingxian Zhou, Leo Mok, Anukriti Singh, Douglas J Swartz, Ina L Urbatsch, Christie G Brouillette
Structural changes in mouse P-glycoprotein (Pgp) induced by thermal unfolding were studied by differential scanning calorimetry (DSC), circular dichroism and fluorescence spectroscopy to gain insight into the solution conformation(s) of this ABC transporter that may not be apparent from current crystal structures. DSC of reconstituted Pgp showed two thermal unfolding transitions in the absence of MgATP, suggesting that each transition involved the cooperative unfolding of two or more interacting structural domains...
October 23, 2016: Biochimica et Biophysica Acta
Juke S Lolkema, Dirk Jan Slotboom
The recently determined crystal structure of the bacterial Na(+)-citrate symporter CitS provides unexpected structural and mechanistic insights. The protein has a fold that has not been seen in other proteins, but the oligomeric state, domain organization and proposed transport mechanism strongly resemble those of the sodium-dicarboxylate symporter vcINDY, and the putative exporters YdaH and MtrF, thus hinting at convergence in structure and function. CitS and the related proteins are predicted to translocate their substrates by an elevator-like mechanism, in which a compact transport domain slides up and down through the membrane while the dimerization domain is stably anchored...
October 21, 2016: Current Opinion in Structural Biology
Tian Zhang, Yuan-Yuan Qi, Xiang-Rong Chen, Ling-Cang Cai
Chemical functionalization is an effective means of tuning the electronic and crystal structure of a two-dimensional material, but very little is known regarding the correlation between thermal transport and chemical functionalization. Based on the first-principles calculation and an iterative solution of the Boltzmann transport equation, we find that antimonene is a potential excellent thermal material with relatively low thermal conductivity k, and furthermore, chemical functionalization can make this value of k decrease greatly...
October 24, 2016: Physical Chemistry Chemical Physics: PCCP
Rebekka Wild, Michael Hothorn
Obtaining well-ordered crystals remains a significant challenge in protein X-ray crystallography. Carrier-driven crystallization can facilitate crystal formation and structure solution of difficult target proteins. We obtained crystals of the small and highly flexible SPX domain from the yeast vacuolar transporter chaperone 4 (Vtc4) when fused to a C-terminal, non-cleavable macro tag derived from human histone macroH2A1.1. Initial crystals diffracted to 3.3 Å resolution. Reductive protein methylation of the fusion protein yielded a new crystal form diffracting to 2...
October 24, 2016: Protein Science: a Publication of the Protein Society
Baohua Wang, Tao Chen
An unprecedentedly stable CH3NH3PbI3 film synthesized by a modified chemical vapor transport method is demonstrated. The results show that the crystal structure, light absorption, and device efficiency do not degrade after storing for 100 d in air with 40% relative humidity, while the conventional solution-processed perovskites are usually stable for less than 20 d in similar conditions.
February 2016: Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
Baki Vijaya Bhaskar, Tirumalasetty Muni Chandra Babu, Netala Vasudeva Reddy, Wudayagiri Rajendra
Emerging drug resistance in clinical isolates of Staphylococcus aureus might be implicated to the overexpression of NorA efflux pump which is capable of extruding numerous structurally diverse compounds. However, NorA efflux pump is considered as a potential drug target for the development of efflux pump inhibitors. In the present study, NorA model was constructed based on the crystal structure of glycerol-3-phosphate transporter (PDBID: 1PW4). Molecular dynamics (MD) simulation was performed using NAMD2.7 for NorA which is embedded in the hydrated lipid bilayer...
2016: Drug Design, Development and Therapy
Balasubramanian Chandramouli, Caterina Bernacchioni, Danilo Di Maio, Paola Turano, Giuseppe Brancato
Ferritin molecular cages are marvelous 24-mer supramolecular architectures that enable massive iron storage (>2000 Fe atoms) within their inner cavity. This cavity is connected to the outer environment by two channels at C3 and C4 symmetry axes of the assembly. Ferritins can also be exploited as carriers for in vivo imaging and therapeutic applications, owing to their capability to effectively protect within the cage cavity synthetic non-endogenous agents and deliver them to targeted tissue cells without stimulating adverse immune responses...
October 18, 2016: Journal of Biological Chemistry
Jiong Zhao, Honggi Nam, Thuc Hue Ly, Seok Joon Yun, Sera Kim, Suyeon Cho, Heejun Yang, Young Hee Lee
Defects in bulk crystals can be classified into vacancies, interstitials, grain boundaries, stacking faults, dislocations, and so forth. In particular, the vacancy in semiconductors is a primary defect that governs electrical transport. Concentration of vacancies depends mainly on the growth conditions. Individual vacancies instead of aggregated vacancies are usually energetically more favorable at room temperature because of the entropy contribution. This phenomenon is not guaranteed in van der Waals 2D materials due to the reduced dimensionality (reduced entropy)...
October 17, 2016: Small
L Kilanski, A Reszka, M Górska, V Domukhovski, A Podgórni, B J Kowalski, W Dobrowolski, I V Fedorchenko, A N Aronov, S F Marenkin
We present the studies of structural, transport and magnetotransport properties of [Formula: see text]Cd x GeAs2 crystals with the chemical content changing from 0 to 1. The structural studies indicate that this alloy exists as a composite two-phase material in almost the entire range of average chemical compositions. The two phase nature of our samples does have a significant influence on the carrier transport and magnetotransport of the composite alloy. The change of the conductivity type is observed at room temperature, from p-type for [Formula: see text] to n-type for x  >  0...
October 17, 2016: Journal of Physics. Condensed Matter: An Institute of Physics Journal
Marion A David, Stéphane Orlowski, Roger K Prichard, Shaima Hashem, François André, Anne Lespine
Macrocyclic lactones (ML) are important anthelmintics used in animals and humans against parasite nematodes, but their therapeutic success is compromised by the spread of ML resistance. Some ABC transporters, such as p-glycoproteins (Pgps), are selected and overexpressed in ML-resistant nematodes, supporting a role for some drug efflux proteins in ML resistance. However, the role of such proteins in ML transport remains to be clarified at the molecular level. Recently, Caenorhabditis elegans Pgp-1 (Cel-Pgp-1) has been crystallized, and its drug-modulated ATPase function characterized in vitro revealed Cel-Pgp-1 as a multidrug transporter...
September 15, 2016: International Journal for Parasitology, Drugs and Drug Resistance
Antonius Ljj Bronckers, Donacian M Lyaruu
Supraoptimal intake of fluoride (F) induces structural defects in forming enamel, dentin and bone and increases the risk of bone fractures. Enamel formation is most sensitive to low levels of F and the degree of enamel fluorosis depends on the mouse strain. What molecular mechanism is responsible for these differences in sensitivity is unclear. Maturation ameloblasts transport bicarbonates into enamel in exchange for Cl- to buffer protons released by forming apatites. We proposed that F-enhanced mineral deposition releases excess of protons that will affect mineralization in forming enamel...
October 12, 2016: Bone
Aida Llauró, Pablo Guerra, Ravi Kant, Brian Bothner, Núria Verdaguer, Pedro J de Pablo
Vault particles are naturally occurring proteinaceous cages with promising application as molecular containers. The use of vaults as functional transporters requires a profound understanding of their structural stability to guarantee the protection and controlled payload delivery. Previous results performed with bulk techniques or at non-physiological conditions have suggested pH as a parameter to control vault dynamics. Here we use Atomic Force Microscopy (AFM) to monitor the structural evolution of individual vault particles while changing the pH in real time...
October 14, 2016: Scientific Reports
Yitao Feng, Lu Zhang, Shaowen Wu, Zhijun Liu, Xin Gao, Xu Zhang, Maili Liu, Jianwei Liu, Xuhui Huang, Wenning Wang
The glutamine binding protein (GlnBP) binds l-glutamine and cooperates with its cognate transporters during glutamine uptake. Crystal structure analysis has revealed an open and a closed conformation for apo- and holo-GlnBP, respectively. However, the detailed conformational dynamics have remained unclear. Herein, we combined NMR spectroscopy, MD simulations, and single-molecule FRET techniques to decipher the conformational dynamics of apo-GlnBP. The NMR residual dipolar couplings of apo-GlnBP were in good agreement with a MD-derived structure ensemble consisting of four metastable states...
October 12, 2016: Angewandte Chemie
Narangoo Purevjav, Takuo Okuchi, Naotaka Tomioka, Xiaoping Wang, Christina Hoffmann
Evidence from seismological and mineralogical studies increasingly indicates that water from the oceans has been transported to the deep earth to form water-bearing dense mantle minerals. Wadsleyite [(Mg, Fe(2+))2SiO4] has been identified as one of the most important host minerals incorporating this type of water, which is capable of storing the entire mass of the oceans as a hidden reservoir. To understand the effects of such water on the physical properties and chemical evolution of Earth's interior, it is essential to determine where in the crystal structure the hydration occurs and which chemical bonds are altered and weakened after hydration...
October 11, 2016: Scientific Reports
Xiaofang Li, Changqian Wang, Bo Li, Yu Shao, Danzhen Li
Efficient light harvesting was observed over CdS photodeposited on In2O3 photonic crystals during the photocatalytic hydrogenation of 4-nitroaniline to p-phenylenediamine. The highest conversion of 4-nitroaniline and selectivity of p-phenylenediamine over the In2O3 photonic crystal supported CdS were ∼93% and ∼99%, respectively, which were better than that achieved for commercial hexagonal CdS. The existence of the photonic crystal structure was responsible for the higher efficiency of In2O3 photonic crystal supported CdS...
October 12, 2016: Physical Chemistry Chemical Physics: PCCP
Nicolas Coudray, Sean L Seyler, Ralph Lasala, Zhening Zhang, Kathy M Clark, Mark E Dumont, Alexis Rohou, Oliver Beckstein, David L Stokes
Bor1p is a secondary transporter in yeast that is responsible for boron transport. Bor1p belongs to the SLC4 family which controls bicarbonate exchange and pH regulation in animals as well as borate uptake in plants. The SLC4 family is more distantly related to members of the Amino acid-Polyamine-organoCation (APC) superfamily, which includes well studied transporters such as LeuT, Mhp1, AdiC, vSGLT, UraA, SLC26Dg. Their mechanism generally involves relative movements of two domains: a core domain that binds substrate and a gate domain that in many cases mediates dimerization...
October 7, 2016: Protein Science: a Publication of the Protein Society
Longbin Ren, Haijun Fan, Dazhen Huang, Dafei Yuan, Chong-An Di, Xiaozhang Zhu
Compared with the dominant aromatic conjugated materials, photovoltaic applications of their quinoidal counterparts featuring rigid and planar molecular structures have long been unexplored despite their narrow optical bandgaps, large absorption coefficients, and excellent charge transport properties. We report herein the design and synthesis of dithienoindophenine derivatives by stabilizing the quinoidal resonance of the parent indophenine framework. Compared with the ambipolar indophenine derivatives, DTIPs with the fixed molecular configuration are found to be p-type semiconductors exhibiting excellent unipolar hole mobilities up to 0...
September 26, 2016: Chemistry: a European Journal
Adel Mesbah, Jai Prakash, James A Ibers
This review focuses on the results of exploratory syntheses of alkaline-earth-metal actinide chalcogenides Ak-An-Q (Ak = Ba, Sr; An = Th, U; Q = S, Se, and Te). About thirty new compounds are described. Although the basic building blocks of their structures are usually AnQ6 octahedra and AkQ8 bicapped trigonal prisms, these are combined in diverse ways to afford eleven new structure types. The structures reconfirm the prevailing presence of An(4+) in chalcogenides, although some of the compounds discovered are mixed An(4+)/An(5+) systems, and a few contain only An(5+)...
October 18, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Fabian Brunner, Laura Martínez-Sarti, Sarah Keller, Antonio Pertegás, Alessandro Prescimone, Edwin C Constable, Henk J Bolink, Catherine E Housecroft
A series of heteroleptic [Cu(N^N)(P^P)][PF6] complexes is described in which P^P = bis(2-(diphenylphosphino)phenyl)ether (POP) or 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (xantphos) and N^N = 4,4'-diphenyl-6,6'-dimethyl-2,2'-bipyridine substituted in the 4-position of the phenyl groups with atom X (N^N = 1 has X = F, 2 has X = Cl, 3 has X = Br, 4 has X = I; the benchmark N^N ligand with X = H is 5). These complexes have been characterized by multinuclear NMR spectroscopy, mass spectrometry, elemental analyses and cyclic voltammetry; representative single crystal structures are also reported...
September 27, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Daniel Pliquett, Peter S Schulz, Frank W Heinemann, Angela Bause, Peter Wasserscheid
A series of silver tris(perfluoroethyl)trifluorophosphate (Ag[FAP]) complexes with various ligands (acetonitrile ACN, chloroacetonitrile Cl-ACN, acrylonitrile acryl-CN, pyridine py, ethylenediamine en and propene C3H6) have been synthesized starting from Ag[NO3] and K[FAP] using three different routes. Physicochemical properties as well as crystal structures ([Ag(ACN)2/4][FAP], [Ag(py)2][FAP]) were determined and the suitability of such Ag salts for propene/propane separation processes was investigated. The investigated silver complexes exhibit either low melting points or form liquid complexes when contacted with gaseous propene at 30 °C...
October 12, 2016: Physical Chemistry Chemical Physics: PCCP
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