title: Identification of the binding site of an allosteric ligand using STD-NMR, docking, and CORCEMA-ST calculations.
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.
authors.affiliation: Drug Discovery Division, Southern Research Institute, 2000 9th Avenue South, Birmingham, AL 35205 (USA). zhangw@sri.org.
authors.forename: Wei
authors.initials: W
authors.lastname: Zhang
authors.forename: Rongbao
authors.initials: R
authors.lastname: Li
authors.forename: Ronald
authors.initials: R
authors.lastname: Shin
authors.forename: Yimin
authors.initials: Y
authors.lastname: Wang
authors.forename: Indira
authors.initials: I
authors.lastname: Padmalayam
authors.forename: Ling
authors.initials: L
authors.lastname: Zhai
authors.forename: N Rama
authors.initials: NR
authors.lastname: Krishna
mesh_terms: D000494:Allosteric Regulation; D001665:Binding Sites; D006801:Humans; D016547:Kinesins / Q000737:chemistry / Q000378:metabolism; D007700:Kinetics; D008024:Ligands; D062105:Molecular Docking Simulation; D019906:Nuclear Magnetic Resonance, Biomolecular; D011485:Protein Binding; D017434:Protein Structure, Tertiary
chemical_list: D008024:Ligands; D016547:Kinesins
keywords: CORCEMA‐ST; STD‐NMR; allosteric binding sites; drug discovery; kinesin Eg5
references.citation: Science. 1999 Oct 29;286(5441):971-4
references.pmid: 10542155
references.citation: Angew Chem Int Ed Engl. 2012 Jan 23;51(4):928-32
references.pmid: 22170811
references.citation: J Mol Biol. 2008 May 16;378(5):1155-73
references.pmid: 18433769
references.citation: J Biol Chem. 2006 Mar 24;281(12):7977-82
references.pmid: 16434397
references.citation: Biochemistry. 2005 Nov 1;44(43):14080-9
references.pmid: 16245924
references.citation: J Am Chem Soc. 2008 Mar 12;130(10):3157-68
references.pmid: 18278916
references.citation: Angew Chem Int Ed Engl. 1999 Jun 14;38(12):1784-1788
references.pmid: 29711196
references.citation: PLoS Comput Biol. 2011 Oct;7(10):e1002179
references.pmid: 21998569
references.citation: Eur Biophys J. 2011 Dec;40(12):1357-69
references.pmid: 21947507
references.citation: J Mol Biol. 2004 Jan 9;335(2):547-54
references.pmid: 14672662
references.citation: Bioorg Med Chem Lett. 2010 Mar 1;20(5):1491-5
references.pmid: 20149654
references.citation: Structure. 2011 Jul 13;19(7):907-17
references.pmid: 21742258
references.citation: Proteins. 2004 Nov 15;57(3):433-43
references.pmid: 15382234
references.citation: J Biol Chem. 2005 Mar 25;280(12):11569-77
references.pmid: 15653676
references.citation: J Phys Chem B. 2011 Feb 10;115(5):784-95
references.pmid: 21192710
references.citation: Chem Biol Drug Des. 2010 Sep 1;76(3):201-17
references.pmid: 20626410
references.citation: Biochemistry. 2000 Oct 24;39(42):12778-88
references.pmid: 11041842
references.citation: Biochemistry. 2005 May 10;44(18):6729-37
references.pmid: 15865418
references.citation: Bioorg Med Chem Lett. 2009 Feb 15;19(4):1058-61
references.pmid: 19167222
references.citation: Q Rev Biophys. 2010 Aug;43(3):295-332
references.pmid: 20819242
references.citation: Biophys J. 1978 Dec;24(3):791-814
references.pmid: 737287
references.citation: Comb Chem High Throughput Screen. 2009 Dec;12(10):1000-16
references.pmid: 20025565
references.citation: J Magn Reson. 2004 May;168(1):36-45
references.pmid: 15082247
references.citation: Bioorg Med Chem Lett. 2007 Oct 15;17(20):5677-82
references.pmid: 17766111
references.citation: Trends Biochem Sci. 2008 Sep;33(9):420-5
references.pmid: 18706817
references.citation: Curr Top Med Chem. 2009;9(9):771-90
references.pmid: 19754394
references.citation: Cancer Cell. 2005 Jul;8(1):49-59
references.pmid: 16023598
references.citation: J Magn Reson. 2002 Mar;155(1):106-18
references.pmid: 11945039
references.citation: J Med Chem. 2008 Jul 24;51(14):4239-52
references.pmid: 18578472
references.citation: Biochemistry. 2009 Mar 3;48(8):1754-62
references.pmid: 19236100
references.citation: Proteins. 2009 Jan;74(1):145-54
references.pmid: 18618698
references.citation: Biochemistry. 2010 Sep 28;49(38):8350-8
references.pmid: 20718440