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https://www.readbyqxmd.com/read/28632393/the-antinociceptive-agent-sbfi-26-binds-to-anandamide-transporters-fabp5-and-fabp7-at-two-different-sites
#1
Hao-Chi Hsu, Simon Tong, Yuchen Zhou, Matthew W Elmes, Su Yan, Martin Kaczocha, Dale G Deutsch, Robert C Rizzo, Iwao Ojima, Huilin Li
Human FABP5 and FABP7 are intracellular endocannabinoid transporters. SBFI-26 is an -truxillic acid 1-naphthyl monoester that competitively inhibits the activities of FABP5 and FABP7 and produces antinociceptive and anti-inflammatory effects in mice. The synthesis of SBFI-26 yields several stereoisomers, and it is not known how the inhibitor binds the transporters. Here we report co-crystal structures of SBFI-26 in complex with human FABP5 and FABP7 at a resolution of 2.2 Å and 1.9 Å, respectively. We found that only (S)-SBFI-26 was present in the crystal structures...
June 20, 2017: Biochemistry
https://www.readbyqxmd.com/read/28622647/endocrine-disrupting-activity-of-per-and-polyfluoroalkyl-substances-exploring-combined-approaches-of-ligand-and-structure-based-modeling
#2
Supratik Kar, Maria S Sepúlveda, Kunal Roy, Jerzy Leszczynski
Exposure to perfluorinated and polyfluoroalkyl substances (PFCs/PFASs), endocrine disrupting halogenated pollutants, has been linked to various diseases including thyroid toxicity in human populations across the globe. PFASs can compete with thyroxine (T4) for binding to the human thyroid hormone transport protein transthyretin (TTR) which may lead to reduce thyroid hormone levels leading to endocrine disrupting adverse effects. Environmental fate and endocrine-disrupting activity of PFASs has initiated several research projects, but the amount of experimental data available for these pollutants is limited...
June 9, 2017: Chemosphere
https://www.readbyqxmd.com/read/28621327/dimeric-structure-of-the-uracil-proton-symporter-uraa-provides-mechanistic-insights-into-the-slc4-23-26-transporters
#3
Xinzhe Yu, Guanghui Yang, Chuangye Yan, Javier L Baylon, Jing Jiang, He Fan, Guifeng Lu, Kazuya Hasegawa, Hideo Okumura, Tingliang Wang, Emad Tajkhorshid, Shuo Li, Nieng Yan
The Escherichia coli uracil:proton symporter UraA is a prototypical member of the nucleobase/ascorbate transporter (NAT) or nucleobase/cation symporter 2 (NCS2) family, which corresponds to the human solute carrier family SLC23. UraA consists of 14 transmembrane segments (TMs) that are organized into two distinct domains, the core domain and the gate domain, a structural fold that is also shared by the SLC4 and SLC26 transporters. Here we present the crystal structure of UraA bound to uracil in an occluded state at 2...
June 16, 2017: Cell Research
https://www.readbyqxmd.com/read/28619510/crystal-structure-of-brlr-with-c-di-gmp
#4
Harikiran Raju, Rohan Sharma
The transcriptional regulator BrlR is a member of the MerR family of multidrug transport activators in Pseudomonas aeruginosa. Recent study indicates that BrlR is a novel 3',5'-cyclic diguanylic acid (c-di-GMP) receptor and can be activated by c-di- GMP. To gain insight into BrlR function, we determined the structure of BrlR with c-di-GMP complex structure to 2.5 Å. The structure and SEC data revealed BrlR forms a tetramer and each BrlR protomer consists of three parts, DNA-binding domain, a coiled-coil region and GyrI-like domain...
June 12, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28617850/molecular-determinants-for-the-thermodynamic-and-functional-divergence-of-uniporter-glut1-and-proton-symporter-xyle
#5
Meng Ke, Yafei Yuan, Xin Jiang, Nieng Yan, Haipeng Gong
GLUT1 facilitates the down-gradient translocation of D-glucose across cell membrane in mammals. XylE, an Escherichia coli homolog of GLUT1, utilizes proton gradient as an energy source to drive uphill D-xylose transport. Previous studies of XylE and GLUT1 suggest that the variation between an acidic residue (Asp27 in XylE) and a neutral one (Asn29 in GLUT1) is a key element for their mechanistic divergence. In this work, we combined computational and biochemical approaches to investigate the mechanism of proton coupling by XylE and the functional divergence between GLUT1 and XylE...
June 15, 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28613274/experimental-neutron-scattering-evidence-for-proton-polaron-in-hydrated-metal-oxide-proton-conductors
#6
Artur Braun, Qianli Chen
Hydration of oxygen-deficient metal oxides causes filling of oxygen vacancies and formation of hydroxyl groups with interstitial structural protons, rotating around the oxygen in localized motion. Thermal activation from 500 to 800 K triggers delocalization of the protons by jumping to adjacent oxygen ions, constituting proton conductivity. We report quantitative analyses of proton and lattice dynamics by neutron-scattering data, which reveal the interaction of protons with the crystal lattice and proton-phonon coupling...
June 14, 2017: Nature Communications
https://www.readbyqxmd.com/read/28612754/carrier-transport-and-emission-efficiency-in-ingan-quantum-dot-based-light-emitting-diodes
#7
Daniele Barettin, Matthias Auf der Maur, Aldo di Carlo, Alessandro Pecchia, Andrei F Tsatsulnikov, Wsevolod V Lundin, Alexei V Sakharov, Andrei E Nikolaev, Maxim Korytov, Nikolay Cherkashin, Martin J Hÿtch, Sergey Yu Karpov
We present a study of blue III-nitride light-emitting diodes (LEDs) with multiple quantum well (MQW) and quantum dot (QD) active regions (ARs), comparing experimental and theoretical results. The LED samples were grown by metalorganic vapor phase epitaxy, utilizing growth interruption in the hydrogen/nitrogen atmosphere and variable reactor pressure to control the AR microstructure. Realistic configuration of the QD AR implied in simulations was directly extracted from HRTEM characterization of the grown QD-based structures...
July 7, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28608673/organic-donor-acceptor-complexes-as-novel-organic-semiconductors
#8
Jing Zhang, Wei Xu, Peng Sheng, Guangyao Zhao, Daoben Zhu
Organic donor-acceptor (DA) complexes have attracted wide attention in recent decades, resulting in the rapid development of organic binary system electronics. The design and synthesis of organic DA complexes with a variety of component structures have mainly focused on metallicity (or even superconductivity), emission, or ferroelectricity studies. Further efforts have been made in high-performance electronic investigations. The chemical versatility of organic semiconductors provides DA complexes with a great number of possibilities for semiconducting applications...
June 13, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28603639/folding-correction-of-abc-transporter-abcb1-by-pharmacological-chaperones-a-mechanistic-concept
#9
Matthias Spork, Muhammad Imran Sohail, Diethart Schmid, Gerhard F Ecker, Michael Freissmuth, Peter Chiba, Thomas Stockner
Point mutations of ATP-binding cassette (ABC) proteins are a common cause of human diseases. Available crystal structures indicate a similarity in the architecture of several members of this protein family. Their molecular architecture makes these proteins vulnerable to mutation, when critical structural elements are affected. The latter preferentially involve the two transmembrane domain (TMD)/nucleotide-binding domain (NBD) interfaces (transmission interfaces), formation of which requires engagement of coupling helices of intracellular loops with NBDs...
June 2017: Pharmacology Research & Perspectives
https://www.readbyqxmd.com/read/28589933/towards-colloidal-spintronics-through-rashba-spin-orbit-interaction-in-lead-sulphide-nanosheets
#10
Mohammad Mehdi Ramin Moayed, Thomas Bielewicz, Martin Sebastian Zöllner, Carmen Herrmann, Christian Klinke
Employing the spin degree of freedom of charge carriers offers the possibility to extend the functionality of conventional electronic devices, while colloidal chemistry can be used to synthesize inexpensive and tunable nanomaterials. Here, in order to benefit from both concepts, we investigate Rashba spin-orbit interaction in colloidal lead sulphide nanosheets by electrical measurements on the circular photo-galvanic effect. Lead sulphide nanosheets possess rock salt crystal structure, which is centrosymmetric...
June 7, 2017: Nature Communications
https://www.readbyqxmd.com/read/28589700/highly-anisotropic-sb2-se3-nanosheets-gentle-exfoliation-from-the-bulk-precursors-possessing-1d-crystal-structure
#11
Huaibing Song, Tiaoyang Li, Jia Zhang, Ying Zhou, Jiajun Luo, Chao Chen, Bo Yang, Cong Ge, Yanqing Wu, Jiang Tang
2D materials, particularly those bearing in-plane anisotropic optical and electrical properties such as black phosphorus and ReS2 , have spurred great research interest very recently as promising building blocks for future electronics. However, current progress is limited to layered compounds that feature atomic arrangement asymmetry within the covalently bonded planes. Herein, a series of highly anisotropic nanosheets (Sb2 Se3 , Sb2 S3 , Bi2 S3 , and Sb2 (S, Se)3 ), which are composed of 1D covalently linked ribbons stacked together via van der Waals force, is introduced as a new member to the anisotropic 2D material family...
June 7, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28586703/exploring-the-potential-of-boron-doped-nanographene-as-efficient-charge-transport-and-nonlinear-optical-material-a-first-principles-study
#12
Ahmad Irfan, Aijaz Rasool Chaudhry, Shabbir Muhammad, Abdullah G Al-Sehemi
Owing to their excellent electrochemical properties, graphenes found applications in several fields ranging from semiconductors, solar cells, field effect transistors, and nanoscale electronic devices as well as in nonlinear optical (NLO) applications. The structural features, electro-optical, charge transport and nonlinear optical properties of the boron-doped graphene (BG) compound 1 were studied using density functional theory methods The BG compound comprises a central electron deficient site of boron atoms, which can serve as electron acceptor while terminal alkoxy groups as donors leading to powerful donor-π-acceptor (D-π-A) configuration...
May 26, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28584102/crystal-structures-of-the-burkholderia-multivorans-hopanoid-transporter-hpnn
#13
Nitin Kumar, Chih-Chia Su, Tsung-Han Chou, Abhijith Radhakrishnan, Jared A Delmar, Kanagalaghatta R Rajashankar, Edward W Yu
Strains of the Burkholderia cepacia complex (Bcc) are Gram-negative opportunisitic bacteria that are capable of causing serious diseases, mainly in immunocompromised individuals. Bcc pathogens are intrinsically resistant to multiple antibiotics, including β-lactams, aminoglycosides, fluoroquinolones, and polymyxins. They are major pathogens in patients with cystic fibrosis (CF) and can cause severe necrotizing pneumonia, which is often fatal. Hopanoid biosynthesis is one of the major mechanisms involved in multiple antimicrobial resistance of Bcc pathogens...
June 20, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28580922/phosphate-binding-protein-from-polaromonas-js666-purification-characterization-crystallization-and-sulfur-sad-phasing
#14
Vanessa R Pegos, Louis Hey, Jacob LaMirande, Rachel Pfeffer, Rosalie Lipsh, Moshe Amitay, Daniel Gonzalez, Mikael Elias
Phosphate-binding proteins (PBPs) are key proteins that belong to the bacterial ABC-type phosphate transporters. PBPs are periplasmic (or membrane-anchored) proteins that capture phosphate anions from the environment and release them to the transmembrane transporter. Recent work has suggested that PBPs have evolved for high affinity as well as high selectivity. In particular, a short, unique hydrogen bond between the phosphate anion and an aspartate residue has been shown to be critical for selectivity, yet is not strictly conserved in PBPs...
June 1, 2017: Acta Crystallographica. Section F, Structural Biology Communications
https://www.readbyqxmd.com/read/28580103/controlling-superstructural-ordering-in-the-clathrate-i-ba8m16p30-m-cu-zn-through-the-formation-of-metal-metal-bonds
#15
J Dolyniuk, P S Whitfield, K Lee, O I Lebedev, K Kovnir
Order-disorder-order phase transitions in the clathrate-I Ba8Cu16P30 were induced and controlled by aliovalent substitutions of Zn into the framework. Unaltered Ba8Cu16P30 crystallizes in an ordered orthorhombic (Pbcn) clathrate-I superstructure that maintains complete segregation of metal and phosphorus atoms over 23 different crystallographic positions in the clathrate framework. The driving force for the formation of this Pbcn superstructure is the avoidance of Cu-Cu bonds. This superstructure is preserved upon aliovalent substitution of Zn for Cu in Ba8Cu16-x Zn x P30 with 0 < x < 1...
May 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/28572679/ultra-large-non-volatile-modulation-of-magnetic-moments-in-pbzr0-2ti0-8o3-mgo-la0-7sr0-3mno3-heterostructure-at-room-temperature-via-interfacial-polarization-mediation
#16
Q Liu, J Miao, Robert Reeve, K K Meng, X G Xu, Y Wu, Y Jiang
Multiferroic hybrid structures PbZr0.2Ti0.8O3 (PZT)/La0.7Sr0.3MnO3 (LSMO) and PZT/MgO/LSMO were epitaxially deposited on (001) Nb:SrTiO3 crystals. Crystallinity and ferroelectric domain structures were investigated for the PZT/LSMO heterostructure. Interestingly, relatively high non-volatile magnetoelectric coupling effects were observed in both heterostructures at room temperature. The change of chemical valence for Mn and Ti at the PZT/MgO/LSMO interface may play a dominant role rather than external strain or orbital reconstruction, which lead to a large modulation of the magnetization...
June 1, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28570812/swelling-of-graphene-oxide-membranes-in-aqueous-solution-characterization-of-interlayer-spacing-and-insight-into-water-transport-mechanisms
#17
Sunxiang Zheng, Qingsong Tu, Jeffrey J Urban, Shaofan Li, Baoxia Mi
Graphene oxide (GO) has recently emerged as a promising 2D nanomaterial to make high-performance membranes for important applications. However, the aqueous-phase separation capability of a layer-stacked GO membrane can be significantly limited by its natural tendency to swell, that is, absorb water into the GO channel and form an enlarged interlayer spacing (d-spacing). In this study, the d-spacing of a GO membrane in an aqueous environment was experimentally characterized using an integrated quartz crystal microbalance with dissipation and ellipsometry...
June 12, 2017: ACS Nano
https://www.readbyqxmd.com/read/28567255/enhancement-of-charge-transport-properties-of-small-molecule-semiconductors-by-controlling-fluorine-substitution-and-effects-on-photovoltaic-properties-of-organic-solar-cells-and-perovskite-solar-cells
#18
Jae Hoon Yun, Sungmin Park, Jin Hyuck Heo, Hyo-Sang Lee, Seongwon Yoon, Jinback Kang, Sang Hyuk Im, Hyunjung Kim, Wonmok Lee, BongSoo Kim, Min Jae Ko, Dae Sung Chung, Hae Jung Son
We prepared a series of small molecules based on 7,7'-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl)bis(4-(5'-hexyl-[2,2'-bithiophene]-5-yl)benzo[c][1,2,5]thiadiazole) with different fluorine substitution patterns (0F-4F). Depending on symmetricity and numbers of fluorine atoms incorporated in the benzo[c][1,2,5]thiadiazole unit, they show very different optical and morphological properties in a film. 2F and 4F, which featured symmetric and even-numbered fluorine substitution patterns, display improved molecular packing structures and higher crystalline properties in a film compared with 1F and 3F and thus, 2F achieved the highest OTFT mobility, which is followed by 4F...
November 1, 2016: Chemical Science
https://www.readbyqxmd.com/read/28567254/circulatory-zinc-transport-is-controlled-by-distinct-interdomain-sites-on-mammalian-albumins
#19
Katarzyna B Handing, Ivan G Shabalin, Omar Kassaar, Siavash Khazaipoul, Claudia A Blindauer, Alan J Stewart, Maksymilian Chruszcz, Wladek Minor
Zinc is an essential nutrient in the body; it is required for the catalytic activity of many hundreds of human enzymes and virtually all biological processes, therefore its homeostasis and trafficking is of crucial interest. Serum albumin is the major carrier of Zn(2+) in the blood and is required for its systemic distribution. Here we present the first crystal structures of human serum albumin (HSA) and equine serum albumin (ESA) in complex with Zn(2+). The structures allow unambiguous identification of the major zinc binding site on these two albumins, as well as several further, weaker zinc binding sites...
November 1, 2016: Chemical Science
https://www.readbyqxmd.com/read/28566738/structural-insights-into-the-elevator-like-mechanism-of-the-sodium-citrate-symporter-cits
#20
Ji Won Kim, Subin Kim, Songwon Kim, Haerim Lee, Jie-Oh Lee, Mi Sun Jin
The sodium-dependent citrate transporter of Klebsiella pneumoniae (KpCitS) belongs to the 2-hydroxycarboxylate transporter (2-HCT) family and allows the cell to use citrate as sole carbon and energy source in anaerobic conditions. Here we present crystal structures of KpCitS in citrate-bound outward-facing, citrate-bound asymmetric, and citrate-free inward-facing state. The structures reveal that the KpCitS dimerization domain remains stationary throughout the transport cycle due to a hydrogen bond network as well as extensive hydrophobic interactions...
May 31, 2017: Scientific Reports
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