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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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Rapid and Miniaturized Robotic Crystallization Experiment using the Honeybee 963™ System
Malcolm Willson, Hamid Khoja and Charles Dang

The Honeybee 963 for automated sitting drop crystallization studies enables rapid, precise and accurate dispensing of nano-liter (nl) volumes of screening and protein solutions. Rapid dispensing to both reservoirs and shelves minimizes evaporation while precise and accurate dispensing allows for miniaturization and conserves precious protein.

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Showing Results 21 - 30 of 31
Scientific News
Blueprinting Cell Membrane Proteins
Recent breakthrough will make the blueprinting process faster, easier and cheaper, and should have major implications in the field of drug discovery and development.
Bacteria Use Chemical Harpoons to Hold on Their Hosts
Researchers reveal how a common disease causing bacteria latches on to the body during an infection.
Solving Streptide from Structure to Biosynthesis
Researchers reveal new information about how bacteria communicate via the protein, streptide.
Near-Atomic Resolution of Protein Structure Holds Promise for Drug Discovery
A new study shows that it is possible to use an imaging technique called cryo-electron microscopy to view the architecture of a metabolic enzyme bound to a drug that blocks its activity.
X-ray Study May Aid in Designing Better Blood Pressure Drugs
New atomic-scale details could help create more effective medications with fewer side effects.
Unique Insight into the Function of a Key Muscle Protein
In a muscle every protein has to pull its weight. Thanks to high-resolution structural analysis the role of the essential muscle protein a-Actinin is now better understood.
Antibiotic Mechanism Discovered
A structural study revealed how an antibiotic called borrelidin stops bacterial growth.
First Look at ‘Wasabi Receptor’ Brings Insights for Pain Drug Development
Protein’s structure will guide hunt for new treatments of inflammation-induced pain.
'Shield' Gives Tricky Proteins a New Identity
Solubilization of Integral Membrane Proteins with high Levels of Expression.
Roll Up Your Screen and Stow it Away?
TAU researchers develop molecular backbone of super-slim, bendable digital displays.
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