Molecular dynamics simulations of arachidonic acid complexes with COX-1 and COX-2: Insights into equilibrium behavior

Biochemistry

Volumn 45, Issue 10, 2006, Pages 3189-3205

  Furse, Kristina E ^a,b   Pratt, Derek A ^b,c   Porter, Ned A ^b   Lybrand, Terry P ^a,b  

^a VANDERBILT UNIVERSITY   (United States)

^b VANDERBILT UNIVERSITY SCHOOL OF MEDICINE   (United States)

^c QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BIOSYNTHESIS; CRYSTAL STRUCTURE; DRUG THERAPY; ENZYME INHIBITION; ENZYMES; PHARMACODYNAMICS; STEREOCHEMISTRY; SUBSTRATES; X RAYS;

ARACHIDONATE; ARACHIDONIC ACID; ASPIRIN; CHIRAL CENTERS; CYCLIZATION REACTIONS; CYCLOOXYGENASE; HOMODIMERS; NONSTEROIDAL ANTIINFLAMMATORY DRUGS; PROSTAGLANDIN BIOSYNTHESIS;

MOLECULAR DYNAMICS;

ACETYLSALICYLIC ACID; ARACHIDONIC ACID; CYCLOOXYGENASE 1; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; DIMER; NONSTEROID ANTIINFLAMMATORY AGENT; PEROXIDASE; PROSTAGLANDIN H2;

ARTICLE; BIOTRANSFORMATION; CHIRALITY; COMPLEX FORMATION; CRYSTAL STRUCTURE; CYCLIZATION; ENZYME ACTIVE SITE; ENZYME CONFORMATION; ENZYME SUBSTRATE COMPLEX; ENZYME SUBUNIT; EQUILIBRIUM CONSTANT; MOLECULAR DYNAMICS; OXYGEN TRANSPORT; OXYGENATION; PRIORITY JOURNAL; PROSTAGLANDIN SYNTHESIS; SIMULATION; STEREOCHEMISTRY; WATER TRANSPORT;

ARACHIDONIC ACID; BINDING SITES; BIOLOGICAL TRANSPORT; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; CYCLOOXYGENASE 1; CYCLOOXYGENASE 2; DIMERIZATION; ENZYME STABILITY; MODELS, MOLECULAR; OXYGEN; PROTEIN CONFORMATION; PROTEIN ISOFORMS; STRUCTURE-ACTIVITY RELATIONSHIP; WATER;

EID: 33644863929     PISSN: 00062960     EISSN: None     Source Type: Journal    
DOI: 10.1021/bi052337p     Document Type: Article

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