Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations

Proteins: Structure, Function and Genetics

Volumn 56, Issue 1, 2004, Pages 52-66

  Sotriffer, Christoph A ^a   Krämer, Oliver ^a   Klebe, Gerhard ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

Binding site mobility; Conformational sampling; Protein conformations; Protein ligand interactions; Structure based drug design

Indexed keywords

ALDEHYDE REDUCTASE; ALDOSE REDUCTASE INHIBITOR; ALRESTATIN; AMINO ACID; CACODYLIC ACID; CITRIC ACID; GLUCOSE 6 PHOSPHATE; HISTIDINE; IDD 594; LEUCINE; LIGAND; NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE; SORBINIL; TOLRESTAT; TYROSINE; UNCLASSIFIED DRUG; ZENARESTAT;

ARTICLE; BINDING SITE; CRYSTAL STRUCTURE; DIABETES MELLITUS; DRUG DESIGN; DRUG TARGETING; ENZYME INHIBITION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; STRUCTURE ANALYSIS;

ACETATES; ALDEHYDE REDUCTASE; ALLOSTERIC REGULATION; ANIMALS; BINDING SITES; COMPUTER SIMULATION; CONSERVED SEQUENCE; CRYSTALLIZATION; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ENZYME INHIBITORS; ENZYME STABILITY; HUMANS; MODELS, MOLECULAR; NADP; PLIABILITY; PROTEIN CONFORMATION; PROTEIN FOLDING; SWINE; TEMPERATURE; THIOCARBAMATES; WATER;

EID: 2642569349     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.20021     Document Type: Article

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