Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations

Proteins: Structure, Function and Genetics

Volumn 73, Issue 2, 2008, Pages 440-457

  Valiente, Pedro A ^a   Batista, Paulo R ^b   Pupo, Amaury ^c   Pons, Tirso ^a   Valencia, Alfonso ^d   Pascutti, Pedro G ^b  

^a UNIVERSITY OF HAVANA   (Cuba)

^b FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^c CENTER OF MOLECULAR IMMUNOLOGY   (Cuba)

^d Centro Nacional de Investigaciones Oncológicas   (Spain)

Author keywords

Aspartic protease; Comparative modeling; Functional residues; Malaria; Molecular dynamics; Selectivity

Indexed keywords

AMINO ACID; ASPARTIC PROTEINASE; PLASMEPSIN; UNCLASSIFIED DRUG;

AMINO ACID SEQUENCE; ARTICLE; BACTERIAL STRAIN; BINDING SITE; CONFORMATIONAL TRANSITION; ENZYME ACTIVITY; MOLECULAR DYNAMICS; NONHUMAN; PLASMODIUM FALCIPARUM; PRIORITY JOURNAL; PROTEIN FUNCTION; STRUCTURE ANALYSIS; THREE DIMENSIONAL IMAGING; X RAY CRYSTALLOGRAPHY;

ANIMALS; ASPARTIC ENDOPEPTIDASES; CATHEPSINS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HUMANS; LIGANDS; MODELS, MOLECULAR; PEPSTATINS; PLASMODIUM FALCIPARUM; PROTEIN CONFORMATION; SEQUENCE ANALYSIS;

PLASMODIUM FALCIPARUM;

EID: 52249095712     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.22068     Document Type: Article

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