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Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Halogen Bonding in Protein-Ligand Complexes. Thermodynamics and Structural Studies on Rationally Selected Protein-Ligand Systems in the Context of 33000 Complexes Identified in the Protein Data Bank

2012/07/B/ST4/01334

Keywords:

halogen bonding thermodynamics molecular modeling crystall structure

Descriptors:

  • NZ1_3: Biophysics
  • ST4_13: Solid-state chemistry, surface physicochemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Instytut Biochemii i Biofizyki PAN

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Jarosław Poznański 

Number of co-investigators in the project: 5

Call: OPUS 4 - announced on 2012-09-15

Amount awarded: 669 450 PLN

Project start date (Y-m-d): 2013-06-24

Project end date (Y-m-d): 2016-06-23

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Termostat dedykowany do współpracy z posiadanym aparatem CD.
  2. Stacja graficzna 3D (min 8 rdzeni, 32GB RAM + NVIDIA 3d Vision) + UPS (25 000 PLN)
  3. automatyczny titrator (25 000 PLN)
  4. Stacja graficzna 3D (4 rdzenie, 16GB RAM + NVIDIA 3d Vision) + UPS - szt.2.

Information in the final report

  • Publication in academic press/journals (4)
  • Articles in post-conference publications (13)
  1. Thermodynamic parameters for binding of some halogenated inhibitors of human protein kinase CK2.
    Authors:
    Winiewska M., Makowska M., Maj P., Wielechowska M., Bretner M., Poznański J., Shugar D.
    Academic press:
    Biochem Biophys Res Commun. (rok: 2015, tom: 456, strony: 282-287), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.bbrc.2014.11.072 - link to the publication
  2. Halogen bonds involved in binding of halogenated ligands by protein kinases.
    Authors:
    Jarosław Poznański, Maria Winiewska, Honorata Czapinska, Anna Poznańska, David Shugar
    Academic press:
    Acta Biochimica Polonica (rok: 2016, tom: 63, strony: 203-214), Wydawca: Polish Biochemical Society
    Status:
    Published
    DOI:
    10.18388/abp.2015_1106 - link to the publication
  3. Thermodynamics parameters for binding of halogenated benzotriazole inhibitors of human protein kinase CK2α
    Authors:
    Winiewska, Maria; Kucinska, Katarzyna; Makowska, Malgorzata; Poznanski, Jaroslaw; Shugar David
    Academic press:
    BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS (rok: 2015, tom: 1854, strony: 1708–1717), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.bbapap.2015.04.004 - link to the publication
  4. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.
    Authors:
    Poznański J., Poznańska A., Shugar D.
    Academic press:
    PLoS One (rok: 2014, tom: 9, strony: e99984), Wydawca: PLOS
    Status:
    Published
    DOI:
    10.1371/journal.pone.0099984 - link to the publication
  1. ITC-derived binding constant may be biased due to a limited titrant solubility
    Authors:
    Winiewska, Maria; Makowska, Malgorzata; Poznanski, Jaroslaw
    Conference:
    CCTA12 - 12th Conference on Calorimetry and Thermal Analysis of the Polish Society of Calorimetry and Thermal Analysis (rok: 2015, ), Wydawca: Maria Curie-Sklodowska University Press
    Data:
    konferencja September 6-10
    Status:
    Published
  2. Predominance of electrostatic interactions in binding of halogenated benzotriazoles by the catalytic subunit of human protein kinase ck2 confirmed by single point mutation.
    Authors:
    Winiewska, Maria; Poznanski, Jaroslaw
    Conference:
    CCTA12 - 12th Conference on Calorimetry and Thermal Analysis of the Polish Society of Calorimetry and Thermal Analysis (rok: 2015, ), Wydawca: Maria Curie-Sklodowska University Press
    Data:
    konferencja September 6-10
    Status:
    Published
  3. Cyclodextrins moderately affects binding of halogenated benzotriazoles by protein kinase CK2
    Authors:
    Kucinska, Katarzyna; Winiewska, Maria; Poznanski, Jaroslaw
    Conference:
    29th Annual Symposium of the Protein-Society (rok: 2015, ), Wydawca: PROTEIN SCIENCE Volume: 24 Special Issue: SI
    Data:
    konferencja JUL 22-25
    Status:
    Published
    DOI:
    link to the publication
  4. Topology, geometry and free energy of intermolecular halogen bond formed between halogenated ligand and protein kinase. Analysis of PDB structures and solution study
    Authors:
    Jarosław Poznański; Maria Winiewska; Katarzyna Kucińska; David Shugar
    Conference:
    Multi-Pole Approach to Structural Science Conference (rok: 2015, ), Wydawca: -
    Data:
    konferencja May 10 – 13
    Status:
    Published
    DOI:
    link to the publication
  5. Competition between Halogen bonding and Electrostatic Interactions Identified in Complexes of Protein Kinase CK2α with Halogenated Ligands
    Authors:
    J. Poznański, M. Winiewska, A. Piasecka, M. Bochtler, H. Czapinska
    Conference:
    2nd International Symposium on Halogen Bonding (ISXB-2) (rok: 2016, ), Wydawca: Swedish Chemical Society
    Data:
    konferencja June 6-10
    Status:
    Published
  6. Contribution of electrostatic interactions to binding of halogenated benzotriazoles by the catalytic subunit of human protein kinase CK2.
    Authors:
    Winiewska M., Kucińska K., Poznański J., Shugar D.
    Conference:
    8th International Conference Inhibitors of Protein Kinases, Warsaw, Poland (rok: 2014, ), Wydawca: IBB PAS
    Data:
    konferencja 21-25 September
    Status:
    Published
    DOI:
    link to the publication
  7. Thermodynamics parameters for binding of some halogenated ligands by human protein kinase CK2.
    Authors:
    Makowska M., Winiewska M., Wielechowska M., Bretner M., Poznański J., Shugar D.
    Conference:
    8th International Conference Inhibitors of Protein Kinases, Warsaw, Poland (rok: 2014, ), Wydawca: IBB PAS
    Data:
    konferencja 21-25 September
    Status:
    Published
    DOI:
    link to the publication
  8. The ATP-binding site of CK2 carries two regions with antagonistic electrostatic potential that atracts charged ligands
    Authors:
    Winiewska, Maria; Poznanski, Jaroslaw
    Conference:
    29th Annual Symposium of the Protein-Society (rok: 2015, ), Wydawca: PROTEIN SCIENCE Volume: 24 Special Issue: SI
    Data:
    konferencja JUL 22-25
    Status:
    Published
    DOI:
    link to the publication
  9. Calorimetric and Spectrometric Characterization of Inclusion Complexes Formed in Aqueous Solution Between Halogenated Benzotriazoles and Cyclodextrines
    Authors:
    Kucinska, Katarzyna; Winiewska, Maria; Poznanski, Jaroslaw
    Conference:
    CCTA12 - 12th Conference on Calorimetry and Thermal Analysis of the Polish Society of Calorimetry and Thermal Analysis (rok: 2015, ), Wydawca: Maria Curie-Sklodowska University Press
    Data:
    konferencja September 6-10
    Status:
    Published
  10. Synthesis and calorimetric characterization of complexes between cyclodextrins and benzotriazole derivatives in aqueous solution.
    Authors:
    Katarzyna Kucińska, Maria Winiewska, Jarosław Poznański
    Conference:
    15th International Seminar on Inclusion Compounds (ISIC-15) (rok: 2015, ), Wydawca: Cardinal Stefan Wyszynski University
    Data:
    konferencja August 17-21
    Status:
    Published
  11. Thermodynamic Study on Binding of Halogenated Ligands by PK CK2 Reveals Dominance of Electrostatic Interactions over Halogen Bonding
    Authors:
    M. Winiewska, H. Czapińska, A. Piasecka, J. Poznański
    Conference:
    2nd International Symposium on Halogen Bonding (ISXB-2) (rok: 2016, ), Wydawca: Swedish Chemical Society.
    Data:
    konferencja June 6-10
    Status:
    Published
  12. Thermodynamic contribution of a halogen bond to ligand binding: binding of halogenated ligands by a protein kinase
    Authors:
    Jarosław Poznański, David Shugar
    Conference:
    Challenges in Molecular Biology, Biophysics, and Biomedicine (rok: 2015, ), Wydawca: -
    Data:
    konferencja September 17-19
    Status:
    Published
    DOI:
    link to the publication
  13. Thermodynamic parameters for ligand binding correlate with inhibitory activity. Application for bromobenzotriazoles and catalytic domain of protein kinase CK2.
    Authors:
    Kucińska K., Winiewska M., Poznański J., Shugar D.
    Conference:
    8th International Conference Inhibitors of Protein Kinases, Warsaw, Poland (rok: 2014, ), Wydawca: IBB PAS
    Data:
    konferencja 21-25 September
    Status:
    Published
    DOI:
    link to the publication

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