Homology modeling of human sialidase enzymes NEU1, NEU3 and NEU4 based on the crystal structure of NEU2: Hints for the design of selective NEU3 inhibitors

Journal of Molecular Graphics and Modelling

Volumn 25, Issue 2, 2006, Pages 196-207

  Magesh, Sadagopan ^a   Suzuki, Tohru ^a   Miyagi, Taeko ^b   Ishida, Hideharu ^a   Kiso, Makoto ^a,c  

^a GIFU UNIVERSITY   (Japan)

^b MIYAGI CANCER CENTER RESEARCH INSTITUTE   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Active site modeling; Comparative modeling; Homology modeling; Molecular electrostatic potential (MEP); Sialidase (neuraminidase); Structure based inhibitor design

Indexed keywords

ACTIVE SITE MODELING; COMPARATIVE MODELING; HOMOLOGY MODELING; INTRACELLULAR LOCATION; MOLECULAR ELECTROSTATIC POTENTIAL (MEP);

CARCINOGENS; CELL MEMBRANES; CRYSTAL STRUCTURE; ENZYME INHIBITION; SUBSTRATES; TUMORS;

ENZYMES;

ISOENZYME; SIALIDASE; SIALIDASE INHIBITOR; SOLVENT;

ARTICLE; CARCINOGENESIS; CRYSTAL STRUCTURE; DRUG DESIGN; ELECTRIC POTENTIAL; ENZYME ACTIVE SITE; ENZYME LOCALIZATION; ENZYME SPECIFICITY; HYDROGEN BOND; HYDROPHOBICITY; INSULIN RESISTANCE; LIGAND BINDING; MOLECULAR CLONING; MOLECULAR DYNAMICS; NUCLEOTIDE SEQUENCE; PRIORITY JOURNAL; SEQUENCE ALIGNMENT; SEQUENCE HOMOLOGY;

AMINO ACID SEQUENCE; CARBOHYDRATE CONFORMATION; CARBOHYDRATE SEQUENCE; CATALYTIC DOMAIN; COMPUTER SIMULATION; CRYSTALLIZATION; DRUG DESIGN; ENZYME INHIBITORS; GANGLIOSIDES; HUMANS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; MOLECULAR STRUCTURE; NEURAMINIDASE; PROTEIN BINDING; PROTEIN ISOFORMS; PROTEIN STRUCTURE, SECONDARY; SEQUENCE HOMOLOGY, AMINO ACID; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 33748424710     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.12.006     Document Type: Article

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