Literature DB >> 23894090

Identification of the binding site of an allosteric ligand using STD-NMR, docking, and CORCEMA-ST calculations.

Wei Zhang1, Rongbao Li, Ronald Shin, Yimin Wang, Indira Padmalayam, Ling Zhai, N Rama Krishna.   

Abstract

Singling out the truth: A combined application of STD-NMR, molecular docking, and CORCEMA-ST calculations is described as an attractive, easily applicable tool for the identification and validation of the binding site for allosteric ligands, with potential application as an aid in drug discovery research.
Copyright © 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.

Entities:  

Keywords:  CORCEMA‐ST; STD‐NMR; allosteric binding sites; drug discovery; kinesin Eg5

Mesh：

Substances：

Year:  2013        PMID： 23894090      PMCID： PMC4213317          DOI： 10.1002/cmdc.201300267

Source DB:  PubMed          Journal:  ChemMedChem        ISSN： 1860-7179            Impact factor:   3.466


  31 in total

1.  Small molecule inhibitor of mitotic spindle bipolarity identified in a phenotype-based screen.

Authors:  T U Mayer; T M Kapoor; S J Haggarty; R W King; S L Schreiber; T J Mitchison
Journal:  Science       Date:  1999-10-29       Impact factor: 47.728

2.  Complete relaxation and conformational exchange matrix (CORCEMA) analysis of intermolecular saturation transfer effects in reversibly forming ligand-receptor complexes.

Authors:  V Jayalakshmi; N Rama Krishna
Journal:  J Magn Reson       Date:  2002-03       Impact factor: 2.229

3.  Inhibition of a mitotic motor protein: where, how, and conformational consequences.

Authors:  Youwei Yan; Vinod Sardana; Bei Xu; Carl Homnick; Wasyl Halczenko; Carolyn A Buser; Michael Schaber; George D Hartman; Hans E Huber; Lawrence C Kuo
Journal:  J Mol Biol       Date:  2004-01-09       Impact factor: 5.469

Review 4.  Is allostery an intrinsic property of all dynamic proteins?

Authors:  K Gunasekaran; Buyong Ma; Ruth Nussinov
Journal:  Proteins       Date:  2004-11-15

5.  CORCEMA refinement of the bound ligand conformation within the protein binding pocket in reversibly forming weak complexes using STD-NMR intensities.

Authors:  V Jayalakshmi; N Rama Krishna
Journal:  J Magn Reson       Date:  2004-05       Impact factor: 2.229

6.  Mitotic kinesin inhibitors induce mitotic arrest and cell death in Taxol-resistant and -sensitive cancer cells.

Authors:  Adam I Marcus; Ulf Peters; Shala L Thomas; Sarah Garrett; Amelia Zelnak; Tarun M Kapoor; Paraskevi Giannakakou
Journal:  J Biol Chem       Date:  2005-01-13       Impact factor: 5.157

7.  Induction of apoptosis by an inhibitor of the mitotic kinesin KSP requires both activation of the spindle assembly checkpoint and mitotic slippage.

Authors:  Weikang Tao; Victoria J South; Yun Zhang; Joseph P Davide; Linda Farrell; Nancy E Kohl; Laura Sepp-Lorenzino; Robert B Lobell
Journal:  Cancer Cell       Date:  2005-07       Impact factor: 31.743

8.  A combined STD-NMR/molecular modeling protocol for predicting the binding modes of the glycosidase inhibitors kifunensine and salacinol to Golgi alpha-mannosidase II.

Authors:  Xin Wen; Yue Yuan; Douglas A Kuntz; David R Rose; B Mario Pinto
Journal:  Biochemistry       Date:  2005-05-10       Impact factor: 3.162

9.  Mapping the binding of synthetic disaccharides representing epitopes of chlamydial lipopolysaccharide to antibodies with NMR.

Authors:  H Maaheimo; P Kosma; L Brade; H Brade; T Peters
Journal:  Biochemistry       Date:  2000-10-24       Impact factor: 3.162

10.  Solution conformation of peptides by the intramolecular nuclear Overhauser effect experiment. Study of valinomycin-K+.

Authors:  N R Krishna; D G Agresti; J D Glickson; R Walter
Journal:  Biophys J       Date:  1978-12       Impact factor: 4.033
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  2 in total

Review 1.  Current NMR Techniques for Structure-Based Drug Discovery.

Authors:  Toshihiko Sugiki; Kyoko Furuita; Toshimichi Fujiwara; Chojiro Kojima
Journal:  Molecules       Date:  2018-01-12       Impact factor: 4.411

Review 2.  Targeting the C-Terminal Domain Small Phosphatase 1.

Authors:  Harikrishna Reddy Rallabandi; Palanivel Ganesan; Young Jun Kim
Journal:  Life (Basel)       Date:  2020-05-08
  2 in total

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