XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 16th Apr 2024, 05:58:17pm CEST
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Session Overview |
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Poster - 02 Drug design: Drug design
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ID: 1929
/ Poster - 02 Drug design: 1
Poster session abstracts Poster Poster session abstracts ID: 1215
/ Poster - 02 Drug design: 2
Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation, Structural biology against coronavirus/covid-19 Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: SARS-CoV-2 Mpro; X-ray crystallography; 3C-like protease; Drug discovery; Kinetic assay Fragment Based Drug Discovery of SARS-CoV-2 Main Protease University College London, London, United Kingdom External Resource:
 ID: 132
/ Poster - 02 Drug design: 3
Bursary application Oral/poster MS: Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation, Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches, Macromolecular machines and hybrid methods to crystallography Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: teichoic acids, FmtA, Staphylococcus aureus, penicillin-recognizing proteins. Repurposing an ancient protein core structure: structural studies on FmtA, a novel esterase of Staphylococcus aureus 1Department of Biotechnology, IIT Roorkee, Roorkee, India; 2Department of Biology,York University, 4700 Keele Street, Toronto, Canada Bibliography
1.Poonam Dhankhar1#, Vikram Dalal1#, Dasantila Golemi-Kotra2, and Pravindra Kumar1*. In-silico approach to identify novel potent inhibitors against Grar of S. aureus. Frontiers in Bioscience. # Person Equal contribution. Accepted 2.Gunjan Saini#, Vikram Dalal#, Brajesh Kumar Savita, Nidhi Sharma, Pravindra Kumar, and Ashwani Kumar Sharma*. Molecular docking and dynamic approach to virtual screen inhibitors against Esbp of Candidatus Liberibacter asiaticus. Journal of Molecular Graphics and Modelling. 92 (Nov. 2019): 329-340. # Person Equal contribution. https://www.ncbi.nlm.nih.gov/pubmed/31446203 3.Vikram Dalal1, Pramod Kumar1, Gaddy Rakhaminov2, Aneela Qamar2, Xin Fan2, Howard Hunter2, Shailly Tomar1, Dasantila Golemi-Kotra2,* and Pravindra Kumar1* (9 August 2019). Repurposing an Ancient Protein Core Structure: Structural Studies on FmtA, a Novel Esterase of Staphylococcus aureus. Journal of Molecular Biology (2019). 431: 3107-3123 https://www.ncbi.nlm.nih.gov/pubmed/31260692 4.Anjali Malik a¶ , Vikram Dalal a¶, Serge Ankri b and Shailly Tomar*a. Structural insights into Entamoeba histolytica arginase and structure-based identification of novel non-amino acid based inhibitors as potential antiamoebic molecules. The FEBS Journal. 286 (2019): 4135-4155. ¶ Person Equal contribution. https://www.ncbi.nlm.nih.gov/pubmed/31199070 5.Pooja Kesaria#, Shivendra Pratapa#, Poonam Dhankhara#, Vikram Dalala, Manisha Mishrab, Pradyumna Kumar Singhb, Harsh Chauhana, Pravindra Kumara* Structural characterization and in-silico analysis of Momordica charantia 7S globulin for stability and ACE inhibition. Scientific Reports. Accepted. 6.Pranav Kumar1, Vikram Dalal1, Nidhi Sharma1, Sunil Kokane2, Dilip Kumar Ghosh2, Pravindra Kumar1, and Ashwani Kumar Sharma1*. Characterization of heavy metal binding properties of periplasmic metal uptake protein CLas-ZnuA2. Metallomics. In press. Accepted DOI: 10.1039/c9mt00200f 7.Pranav Kumar1, Vikram Dalal1, Amol Kokane2, Sweta Singh1, Sapna Lonare1, Harry Kaur1, Dilip Kumar Ghosh2, Pravindra Kumar1, and Ashwani Kumar Sharma1* Mutation studies and structure-based identification of potential inhibitor molecules against periplasmic amino acid binding protein of Candidatus Liberibacter asiaticus (CLasTcyA). International Journal of Biological Macromolecules. (In Press) doi: 10.1016/j.ijbiomac.2019.09.250 8.Neha Singh, Vikram Dalal and Pravindra Kumar*. Molecular docking and simulation analysis for elucidation of toxic effects of Dicyclohexyl phthalate (DCHP) in glucocorticoid receptor-mediated adipogenesis. Molecular Simulation. 46:1, (02 Sep 2019), 9-21, https://doi.org/10.1080/08927022.2019.1662002 9.Neha Singh, Vikram Dalal, Vijay Kumar, Monica Sharma and Pravindra Kumar* (July 2019). Characterization of phthalate reductase from Ralstonia eutropha CH34 and in silico study of phthalate dioxygenase and phthalate reductase interaction. Journal of Molecular Graphics and Modelling. 90: 161-170. https://www.ncbi.nlm.nih.gov/pubmed/31085500 10.Gunjan Saini, Nidhi Sharma, Vikram Dalal, Ashish Warghane, Dilip Kumar Ghosh, Pravindra Kumar, Ashwani Kumar Sharma* (Nov 2018). The analysis of subtle internal communications through mutation studies in periplasmic metal uptake protein CLas-ZnuA2. Journal of Structural Biology. 204 (2): 228-239. https://www.ncbi.nlm.nih.gov/pubmed/30125692. 11.Shatakshi Pandit, Vikram Dalal, and Girish Mishra* (July 2018). Identification of novel Phosphatidic acid binding domain on Sphingosine kinase 1 of Arabidopsis thaliana. Plant Physiology and Biochemistry 128: 178-184. https://www.ncbi.nlm.nih.gov/pubmed/29783183. 12.Neha Singh, Vikram Dalal and Pravindra Kumar* (March 2018). Structure based mimicking of Phthalic acid esters (PAEs) and inhibition of hACMSD, an important enzyme of the tryptophan kynurenine metabolism pathway. International Journal of Biological Macromolecules 108: 214-224. https://www.ncbi.nlm.nih.gov/pubmed/29217180. 13.Neha Singh, Vikram Dalal, Jai Krishna Mahto and Pravindra Kumar* (Sep 2017). Biodegradation of Phthalic acid esters (PAEs) and in silico structural characterization of mono-2-ethylhexyl phthalate (MEHP) hydrolase on the basis of close structural homolog. Journal of Hazardous Materials 338: 11–22. https://www.ncbi.nlm.nih.gov/pubmed/28531656. External Resource:
ID: 1163
/ Poster - 02 Drug design: 4
Biological and macromolecular crystallography Poster MS: Structure guided drug design and antibiotic resistance targets Keywords: Antibiotic resistance, endolysin, ESKAPE Studies of LysSi3, a Gram-negative targeting endolysin with broad bactericidal activity. 1Laboratory of Structural Chemistry, Institute of Chemistry, Faculty of Science, University of South Bohemia in České Budějovice, Czech Republic; 2N.F. Gamaleya National Research Centre for Epidemiology and Microbiology, Ministry of Health of the Russian Federation, 123098 Moscow, Russia. External Resource:
ID: 1448
/ Poster - 02 Drug design: 5
Biological and macromolecular crystallography Oral/poster MS: Structure guided drug design and antibiotic resistance targets Posters only: Hot structures of biological importance Keywords: Thalidomide, IMiDs, Celebron, C2H2 zinc finger, E3-ubiquitin ligase Structural insight into the degradation selectivity of C2H2 zinc finger by thalidomide metabolite 1Graduate School of Agricultural and Life Sciences, The University of Tokyo; 2Proteo-Science Center, Ehime University; 3Life Science and Applied Chemistry, Graduate School of Engineering, Nagoya Institute of Technology External Resource:
ID: 1604
/ Poster - 02 Drug design: 6
Biological and macromolecular crystallography Poster MS: Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: ATPase cycle, Kinesin, CENP-E Structure determination of the motor domain of centromere associated protein E 1Faculty of Pharmaceutical Sciences, Tokyo University of Science; 2Center for Drug Discovery, Graduate School of Pharmaceutical Sciences, University of Shizuoka External Resource:
ID: 1663
/ Poster - 02 Drug design: 7
Biological and macromolecular crystallography Oral/poster MS: Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation, Structural biology against coronavirus/covid-19 Keywords: Mpro, viral protease, SARS-CoV-2, drug development, X-ray crystallography Structural studies towards the development of an oral main protease (Mpro) inhibitor to treat SARS-CoV-2 infection 1Department of Biochemistry, University of Alberta, Edmonton, Canada; 2Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Alberta, Canada; 3Li Ka Shing Applied Virology Institute, University of Alberta, Edmonton, Alberta, Canada, External Resource:
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