Crystallographic study of inhibitors of tRNA-guanine transglycosylase suggests a new structure-based pharmacophore for virtual screening.
暂无分享,去创建一个
Gerhard Klebe | Klaus Reuter | François Diederich | Ruth Brenk | G. Klebe | F. Diederich | R. Brenk | K. Reuter | M. Stubbs | E. Meyer | Emmanuel A Meyer | Milton T Stubbs | G. Garcia | George A Garcia
[1] G. Klebe,et al. Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT) , 2004 .
[2] Gerhard Klebe,et al. Flexible Adaptations in the Structure of the tRNA‐Modifying Enzyme tRNA–Guanine Transglycosylase and Their Implications for Substrate Selectivity, Reaction Mechanism and Structure‐Based Drug Design , 2003, Chembiochem : a European journal of chemical biology.
[3] W. Xie,et al. Chemical trapping and crystal structure of a catalytic tRNA guanine transglycosylase covalent intermediate , 2003, Nature Structural Biology.
[4] Gerhard Klebe,et al. From Hit to Lead: De Novo Design Based on Virtual Screening Hits of Inhibitors of tRNA‐Guanine Transglycosylase, a Putative Target of Shigellosis Therapy , 2003 .
[5] Gerhard Klebe,et al. Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis. , 2003, Journal of medicinal chemistry.
[6] G. Klebe,et al. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. , 2002, Angewandte Chemie.
[7] Gerhard Klebe,et al. Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation. , 2002, Journal of medicinal chemistry.
[8] B. Shoichet,et al. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. , 2002, Journal of medicinal chemistry.
[9] Gerhard Klebe,et al. De Novo Design, Synthesis, and In Vitro Evaluation of Inhibitors for Prokaryotic tRNA‐Guanine Transglycosylase: A Dramatic Sulfur Effect on Binding Affinity , 2002, Chembiochem : a European journal of chemical biology.
[10] J. D. Kittendorf,et al. tRNA-guanine transglycosylase from Escherichia coli: molecular mechanism and role of aspartate 89. , 2001, Biochemistry.
[11] Tudor I. Oprea,et al. Is There a Difference between Leads and Drugs? A Historical Perspective , 2001, J. Chem. Inf. Comput. Sci..
[12] Andrew R. Leach,et al. Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery , 2001, J. Chem. Inf. Comput. Sci..
[13] Gerhard Klebe,et al. Subnanomolar Inhibitors from Computer Screening: A Model Study Using Human Carbonic Anhydrase II. , 2001, Angewandte Chemie.
[14] G Klebe,et al. A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase. , 2000, Journal of molecular biology.
[15] Gerhard Klebe,et al. Predicting binding modes, binding affinities and ‘hot spots’ for protein-ligand complexes using a knowledge-based scoring function , 2000 .
[16] G. Björk,et al. Transfer RNA modification, temperature and DNA superhelicity have a common target in the regulatory network of the virulence of Shigella flexneri: the expression of the virF gene , 2000, Molecular microbiology.
[17] G. Klebe,et al. Knowledge-based scoring function to predict protein-ligand interactions. , 2000, Journal of molecular biology.
[18] Robin Taylor,et al. SuperStar: a knowledge-based approach for identifying interaction sites in proteins. , 1999, Journal of molecular biology.
[19] A. Davis,et al. Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis. , 1999, Angewandte Chemie.
[20] T Lengauer,et al. The particle concept: placing discrete water molecules during protein‐ligand docking predictions , 1999, Proteins.
[21] D. Swerdlow,et al. Global burden of Shigella infections: implications for vaccine development and implementation of control strategies. , 1999, Bulletin of the World Health Organization.
[22] R J Read,et al. Crystallography & NMR system: A new software suite for macromolecular structure determination. , 1998, Acta crystallographica. Section D, Biological crystallography.
[23] D. Suck,et al. Slight sequence variations of a common fold explain the substrate specificities of tRNA‐guanine transglycosylases from the three kingdoms , 1997, FEBS letters.
[24] P. Crain,et al. Biosynthesis of Archaeosine, a Novel Derivative of 7-Deazaguanosine Specific to Archaeal tRNA, Proceeds via a Pathway Involving Base Replacement on the tRNA Polynucleotide Chain* , 1997, The Journal of Biological Chemistry.
[25] G. Sheldrick,et al. SHELXL: high-resolution refinement. , 1997, Methods in enzymology.
[26] D. Suck,et al. Mutagenesis and crystallographic studies of Zymomonas mobilis tRNA-guanine transglycosylase reveal aspartate 102 as the active site nucleophile. , 1996, Biochemistry.
[27] Gerhard Klebe,et al. What Can We Learn from Molecular Recognition in Protein–Ligand Complexes for the Design of New Drugs? , 1996 .
[28] Thomas Lengauer,et al. A fast flexible docking method using an incremental construction algorithm. , 1996, Journal of molecular biology.
[29] D. Suck,et al. Crystal structure of tRNA‐guanine transglycosylase: RNA modification by base exchange. , 1996, The EMBO journal.
[30] G. Hoops,et al. The synthesis and determination of acidic ionization constants of certain 5‐substituted 2‐aminopyrrolo[2,3‐ d ]pyrimidin‐4‐ones and methylated analogs , 1996 .
[31] D. Suck,et al. Purification, crystallization, and preliminary X‐ray diffraction studies of tRNA‐guanine transglycosylase from Zymomonas mobilis , 1996, Proteins.
[32] G. Hoops,et al. tRNA-guanine transglycosylase from Escherichia coli: structure-activity studies investigating the role of the aminomethyl substituent of the heterocyclic substrate PreQ1. , 1995, Biochemistry.
[33] K. Reuter,et al. Sequence analysis and overexpression of the Zymomonas mobilis tgt gene encoding tRNA-guanine transglycosylase: purification and biochemical characterization of the enzyme , 1995, Journal of bacteriology.
[34] Paul R. Gerber,et al. MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry , 1995, J. Comput. Aided Mol. Des..
[35] M. Watarai,et al. vacC, a virulence-associated chromosomal locus of Shigella flexneri, is homologous to tgt, a gene encoding tRNA-guanine transglycosylase (Tgt) of Escherichia coli K-12 , 1994, Journal of bacteriology.
[36] C L Verlinde,et al. Structure-based drug design: progress, results and challenges. , 1994, Structure.
[37] H. Kersten,et al. Genes, enzymes and coenzymes of queuosine biosynthesis in procaryotes. , 1994, Biochimie.
[38] A. Curnow,et al. tRNA-guanine transglycosylase from Escherichia coli: gross tRNA structural requirements for recognition. , 1993, Biochemistry.
[39] Hans-Joachim Böhm,et al. LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads , 1992, J. Comput. Aided Mol. Des..
[40] A. Brunger. Free R value: a novel statistical quantity for assessing the accuracy of crystal structures. , 1992 .
[41] J. Zou,et al. Improved methods for building protein models in electron density maps and the location of errors in these models. , 1991, Acta crystallographica. Section A, Foundations of crystallography.
[42] Y. Hirota,et al. Isolation and characterization of an Escherichia coli mutant lacking tRNA-guanine transglycosylase. Function and biosynthesis of queuosine in tRNA. , 1982, The Journal of biological chemistry.
[43] T. Ohgi,et al. Isolation of Q nucleoside precursor present in tRNA of an E. coli mutant and its characterization as 7-(cyano)-7-deazaguanosine. , 1978, Nucleic acids research.