Comparison of a homology model and the crystallographic structure of human 11β-hydroxysteroid dehydrogenase type 1 (11βHSD1) in a structure-based identification of inhibitors

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 2, 2006, Pages 67-81

  Miguet, Laurence ^a   Zhang, Ziding ^b   Barbier, Maryse ^a   Grigorov, Martin G ^a  

^a NESTLÉ RESEARCH CENTER   (Switzerland)

^b CHINA AGRICULTURAL UNIVERSITY   (China)

Author keywords

11 hydroxysteroid dehydrogenase type 1; Diabetes type 2; Homology modeling; Inhibitor; Molecular docking

Indexed keywords

CRYSTAL STRUCTURE; MOLECULAR MODELING; MOLECULES;

11Β-HYDROXYSTEROID DEHYDROGENASE TYPE 1; CATALYSE; CRYSTALLOGRAPHIC STRUCTURE; CRYSTALS STRUCTURES; DIABETES TYPE 2; HOMOLOGY MODELING; HYDROXYSTEROID DEHYDROGENASE; INHIBITOR; MOLECULAR DOCKING; STRUCTURE-BASED;

ENZYMES;

11 OXOTESTOSTERONE; 11BETA HYDROXYSTEROID DEHYDROGENASE; 4,4' ISOPROPYLIDENEDIPHENOL; ABIETIC ACID; BENZENESULFONAMIDE DERIVATIVE; CARBOXYLIC ACID DERIVATIVE; CHENODEOXYCHOLIC ACID; CORTISONE; CYCLOBUTANONE DERIVATIVE; ENZYME INHIBITOR; FLAVANONE; FLAVANONE DERIVATIVE; FLAVONE; INDINAVIR; RESORCINOL; ROSIGLITAZONE; SAQUINAVIR;

ARTICLE; BINDING SITE; CALCULATION; COMPUTER PROGRAM; COMPUTER SIMULATION; CONCENTRATION RESPONSE; CONTROLLED STUDY; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DATA BASE; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME ANALYSIS; ENZYME INHIBITION; ENZYME STRUCTURE; ENZYME SUBSTRATE COMPLEX; HUMAN; IC 50; MOLECULAR MODEL; NUCLEOTIDE SEQUENCE; PREDICTION; PRIORITY JOURNAL; PROTEIN FOLDING; PROTEIN QUALITY; REPRODUCIBILITY; SCREENING TEST; SEQUENCE ALIGNMENT; SEQUENCE ANALYSIS; SEQUENCE HOMOLOGY; STRUCTURAL HOMOLOGY; STRUCTURE ANALYSIS; VALIDATION STUDY; VIRTUAL REALITY;

EID: 33745125766     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9037-3     Document Type: Article

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