Crystallographic study of inhibitors of tRNA-guanine transglycosylase suggests a new structure-based pharmacophore for virtual screening.

[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.