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Inferring synaptotagmin function from C2 domain stability: Analysis of structurally defined mutations in synaptotagmin 1 C2A
K.L Fuson, Kristofer Knutson, Anil Bhatta, Greg Gillispie, Candace Lange, Anne Hinderliter, R. Bryan Sutton

Synaptotagmin 1 (Syt1) triggers the release of neurotransmitter from docked synaptic vesicles through its interactions with Ca+2, phospholipid and the SNARE complex. We tested whether the disruption of this single H-bond can affect the shape of the Ca+2 binding pocket of C2A by causing loop 3 to collapse.

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Lead Optimization Computational Protocol at PDB Scale to Rationally Optimize Attachments to a Given Kinase Inhibitor Scaffold
Moriaud F., Henry T., Adcock S.A., Vorotynsev A.M., Martin L., Doppelt O.

We’ve used MED-SuMo to query and mine the Protein’s Surface Chemical Functions surrounding fragments of PDB ligands, seeking similarities with the kinase of interest (Vegfr DFGout, pdb code 2oh4, ligand code GIG) and collecting a library of 1129 unique fragments positioned in the vegfr’s active site and annotated with the counts of contacts and h-bonds. With them we optimize a substructure of the GIG ligand to find others DFGout ligands.

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New Developments for a Full Automation of the FIP Beamline at the ESRF
Jacquamet L., Bertoni A., Borel F., Charrault P., Israel-Gouy P., Iwema T., Kahn R., Joly J., Ohana J., Pirocchi M., Robin A., Serre L., Vernede X. and Ferrer J. L.

FIP (French beamline for the Investigation of Proteins) at the ESRF (European Synchrotron Radiation Facility) pushed developments in automation to reach a fully automated beamline. - The energy adjustment and beam optimization are completely automated. - The screening of the different protein crystals is ensured by a robotic system.In addition, this robot offers the possibility to analyze crystals directly as they grow in drops inside crystallization plates.

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Insights into the Mechanism of Partial Agonism: Crystal Structures of the Peroxisome Proliferator-activated Receptor-gamma Ligand-Binding Domain in the Complex with Two Enantiomeric Ligands
Giorgio Pochetti, Cristina Godio, Nico Mitro, Donatella Caruso, Samuele Scurati, Andrea Galmozzi, Fulvio Loiodice, Giuseppe Fracchiolla, Paolo Tortorella, Antonio Laghezza, Antonio Lavecchia, Ettore Novellino, Fernando Mazza, Maurizio Crestani

The peroxisome proliferator-activated receptors (PPARs) are transcriptional regulators of glucose and lipid metabolism. They are activated by natural ligands, such as fatty acids, and are also target of synthetic antidiabetic and hypolipidemic drugs. By using cell-based reporter assays, we studied the transactivation activity of two enantiomeric ureidofibrate derivatives.

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Methods For Automated Structure Determination for Ligands Within a Protein-Ligand Complex
Gregory L. Warren and Matthew T. Stahl

Afitt is a software package for automated ligand conformation generation and placement within algorithmically identified unfilled electron density. Following real space refinement, the ligand solution is sent for subsequent refinement by Refmac or CNX, via coordinate and dictionary files. We have validated Afitt on forty publicly available data sets, chosen because it contains examples of highly strained ligand conformations.

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Automated, Low Volume Dynamic Light Scattering Technology to Accelerate Protein Crystallization
Kevin Jackson and Robert Collins

The quest for solving protein structure largely relies upon X-Ray diffraction, a method requiring crystalline forms of the target protein. Among the many steps comprising structure determination, the process of protein crystallization represents one of the most significant, time-consuming challenges. A new low sample volume, automated dynamic light scattering (DLS) technology has been developed – the DynaPro Plate Reader.

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A Solution for Low Volume Pipetting Applications Requiring High Accuracy of Sample Placement
Joby Jenkins, Rob Lewis, Tristan Cope and Chloë Milburn

Mosquito’s unique positive displacement disposable tips and precise X, Y and Z movements allow smaller drops with accurate and repeatable volumes to be positioned very precisely. This ability is essential for successful assay miniaturisation and the set-up of more effective serial dilutions or protein crystallography screens.

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Facilitating Low Volume Protein Crystallography Set-ups Using the Mosquito® Liquid Handler
Jas Sanghera, Joby Jenkins, Rob Lewis, Chloe Milburn

The mosquito® (TTP LabTech) offers fast positive displacement pipettingfor accurate and reproducible aspiration and dispensing throughout the 50 nL-1.2 µL range, producing CVs of <8% at 50 nLirrespective of viscosity. Mosquito’s micropipettes are also disposable, thus guaranteeing zero cross-contamination where required.

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From Medicinal Plants to Bioactive Drugs
Ilaria Lampronti, Mahmud T.H. Khan, Antoine M. Saab, Elisabetta Lambert, Letizia Penolazzi, Roberta Piva and Roberto Gambari

The aim of our study was to analyze the antiproliferative activity effects on human tumor cell lines and the differentiating activity on human erythroleukemic K562 cells of different extracts derived from medicinal plants of Bangladesh and Lebanon.

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Scientific News
3-D Atomic Structure of Cholesterol Transporter
Researchers at UTSW have determined the 3-D atomic structure of a human sterol transporter that helps maintain cholesterol balance.
Neutron Analysis of HIV-1 Protease
Neutrons probe structure of enzyme critical to development of next-generation HIV drugs.
Do Germs Cause Type 1 Diabetes?
Germs could play a role in the development of type 1 diabetes by triggering the body’s immune system to destroy the cells that produce insulin, new research suggests.
Crucial Reaction for Vision Revealed
Scientists have tracked the reaction of a protein responding to light, paving the way for a new understanding of life's essential reactions.
Secrets of a Deadly Virus Family Revealed
Scripps Research scientists uncover the glycoprotein structure of LCMV. The findings could guide development of treatments for Lassa fever.
Serotonin Transporter Structure Revealed
Researchers determined the 3-D structure of the serotonin transporter and visualized how two common antidepressants interact with the protein.
Zika Virus Structure Revealed
Team at Purdue becomes the first to determine the structure of the Zika virus, which reveals insights critical to the development of effective antiviral treatments and vaccines.
Half a Million-Dollar Tick
How proteins present in tick saliva prevent the immune system from running amok.
Promising Model for Hantavirus Drug Design
X-ray crystallography provides drug template against disease transmitted by small rodents.
A Crystal Clear View of Biomolecules
Fundamental discovery triggers paradigm shift in crystallography.
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