Accounting for ligand-bound metal ions in docking small molecules on adenylyl cyclase toxins

Proteins: Structure, Function and Genetics

Volumn 67, Issue 3, 2007, Pages 593-605

  Chen, Deliang ^a   Menche, Gerd ^a   Power, Trevor D ^a   Sower, Laurie ^a   Peterson, Johnny W ^a   Schein, Catherine H ^a,b  

^a University of Texas Medical Branch School of Medicine   (United States)

^b UNIVERSITY OF TEXAS MEDICAL BRANCH   (United States)

Author keywords

AutoDock; Bacillus anthracis; Bordetella pertussis; CyaA; Edema factor; FlexX; Ligand protonation; Metal ion binding to proteins and nucleotides

Indexed keywords

ADENYLATE CYCLASE; ADENYLATE CYCLASE TOXIN; BACTERIAL PROTEIN; BACTERIAL TOXIN; CALCIUM ION; EDEMA FACTOR; MAGNESIUM ION; METAL ION; PROTEIN CYAA; UNCLASSIFIED DRUG; VIRULENCE FACTOR; ZINC ION;

ANIMAL CELL; ARTICLE; BACILLUS ANTHRACIS; BORDETELLA PERTUSSIS; CONTROLLED STUDY; CRYSTAL STRUCTURE; ENZYME ACTIVE SITE; ENZYME SUBSTRATE COMPLEX; LIGAND BINDING; METAL BINDING; MOUSE; NONHUMAN; PRIORITY JOURNAL; PROTEIN STRUCTURE; PROTON TRANSPORT; STRUCTURE ACTIVITY RELATION; TOXIN ANALYSIS;

ADENOSINE TRIPHOSPHATE; ADENYLATE CYCLASE; ADENYLATE CYCLASE TOXIN; ANIMALS; ANTIGENS, BACTERIAL; BACILLUS ANTHRACIS; BACTERIAL TOXINS; BINDING SITES; BORDETELLA PERTUSSIS; CELL LINE; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; LIGANDS; METALS; MODELS, MOLECULAR; PROTEIN BINDING; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

BACILLUS ANTHRACIS; BORDETELLA PERTUSSIS; MAMMALIA;

EID: 34247251854     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.21249     Document Type: Article

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