Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase.

Moore, Daniel S; Brines, Conor; Jewhurst, Heather; Dalton, John P; Tikhonova, Irina G

Moore, Daniel S; Brines, Conor; Jewhurst, Heather; Dalton, John P; Tikhonova, Irina G.

Afiliação

Moore DS; School of Pharmacy, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, United Kingdom.
Brines C; School of Biological Sciences, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, United Kingdom.
Jewhurst H; School of Biological Sciences, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, United Kingdom.
Dalton JP; School of Biological Sciences, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, United Kingdom.
Tikhonova IG; School of Pharmacy, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, United Kingdom.

PLoS Comput Biol ; 14(10): e1006525, 2018 10.

Article em En | MEDLINE | ID: mdl-30379805

Assuntos

Aminopeptidases; Simulação de Dinâmica Molecular; Plasmodium falciparum/enzimologia; Proteínas de Protozoários; Aminopeptidases/antagonistas & inibidores; Aminopeptidases/química; Aminopeptidases/genética; Aminopeptidases/metabolismo; Domínio Catalítico; Biologia Computacional; Proteínas de Protozoários/antagonistas & inibidores; Proteínas de Protozoários/química; Proteínas de Protozoários/genética; Proteínas de Protozoários/metabolismo

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Plasmodium falciparum / Proteínas de Protozoários / Simulação de Dinâmica Molecular / Aminopeptidases Idioma: En Ano de publicação: 2018 Tipo de documento: Article

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