1,3-Dioxane-4,6-dione-5-carboxamide-based inhibitors of human group IIA phospholipase A2: X-ray structure of the complex and interfacial selection of inhibitors from a structural library

Bioorganic and Medicinal Chemistry Letters

Volumn 9, Issue 8, 1999, Pages 1097-1102

  Bryant, M D ^a   Flick, K E ^c   Koduri, R S ^a   Wilton, D C ^d   Stoddard, B L ^c   Gelb, M H ^a,b  

^a UNIVERSITY OF WASHINGTON   (United States)

^b UNIVERSITY OF WASHINGTON SCHOOL OF MEDICINE   (United States)

^c Fred Hutchinson Cancer Research Center   (United States)

^d UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

1,3 DIOXANE 4,6 DIONE 5 CARBOXAMIDE; PHOSPHOLIPASE A2; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CRYSTAL STRUCTURE; ENZYME INHIBITION; X RAY CRYSTALLOGRAPHY;

ACETAMIDES; CRYSTALLOGRAPHY, X-RAY; HUMANS; MODELS, CHEMICAL; MODELS, MOLECULAR; PEPTIDE LIBRARY; PHOSPHOLIPASES A; TIME FACTORS;

EID: 0033583518     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0960-894X(99)00147-X     Document Type: Article

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17. 12 with cell dimensions a = b = 47.6 Å, c = 108.7 Å, with a single enzyme monomer/inhibitor forming the asymmetric unit.
18. sym (outer resolution bin 2.54-2.50), 4.9% (17.8%).
19. 12 yielded a best peak with a much lower correlation coefficient. Rigid body refinement of the orientation and position of the two molecules using data between 10.0 Å and 3.0 Å resulted in a crystallographic R-factor of 41.7%.
20. 2; Inhibitor/calcium (B-factor, occupancy), 43.1, 1.0 / 33.2, 1.0.
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