Virtual screening against highly charged active sites: Identifying substrates of alpha-beta barrel enzymes

Biochemistry

Volumn 44, Issue 6, 2005, Pages 2059-2071

  Kalyanaraman, Chakrapani ^a   Bernacki, Katarzyna ^a   Jacobson, Matthew P ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BINDING ENERGY; DOCKING; ELECTROSTATICS; IONS; METABOLITES; SCREENING; SOLVENTS; SUBSTRATES;

ALPHA-BETA BARREL ENZYMES; DOCKING SCORING FUNCTION; PHYSICS-BASED SCORING PROCEDURE; VIRTUAL SCREENING;

PROTEINS;

2 SUCCINYLBENZOATE SYNTHASE; ALANINE; ALANINE GLUMATE EPIMERASE; ALPHA BETA BARREL ENZYME; AMMONIA LYASE; ASPARTIC ACID; BENZOIC ACID DERIVATIVE; ENOLASE; ENZYME; EPIMERASE; GLUCARATE DEHYDRATASE; GLUTAMIC ACID; HYDROLYASE; LIGAND; MANDELATE RACEMASE; METHYLASPARTATE AMMONIA LYASE; MUCONATE LACTONIZING ENZYME I; MUCONIC ACID; SYNTHETASE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; CRYSTAL STRUCTURE; DATA BASE; ENERGY; ENZYME ACTIVE SITE; ENZYME SUBSTRATE; METABOLITE; MOLECULAR MECHANICS; PRIORITY JOURNAL; SCORING SYSTEM; STRUCTURE ANALYSIS; VIRTUAL LIGAND SCREENING; VIRTUAL SCREENING;

ALANINE RACEMASE; ALGORITHMS; AMINO ACID ISOMERASES; AMMONIA-LYASES; APOENZYMES; BINDING SITES; CARBON-CARBON LYASES; COMPUTATIONAL BIOLOGY; ELECTROSTATICS; ESCHERICHIA COLI PROTEINS; HOLOENZYMES; INTRAMOLECULAR LYASES; LIGANDS; PHOSPHOPYRUVATE HYDRATASE; PROTEIN STRUCTURE, SECONDARY; RACEMASES AND EPIMERASES; SUBSTRATE SPECIFICITY;

RUMEX;

EID: 13544275571     PISSN: 00062960     EISSN: None     Source Type: Journal    
DOI: 10.1021/bi0481186     Document Type: Article

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