Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD<sup>+</sup>-dependent DNA ligase A.

Shukla, Ankita; Afsar, Mohammad; Kumar, Nelam; Kumar, Sanjay; Ramachandran, Ravishankar

Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD⁺-dependent DNA ligase A.

Shukla, Ankita; Afsar, Mohammad; Kumar, Nelam; Kumar, Sanjay; Ramachandran, Ravishankar.

Afiliación

Shukla A; Molecular and Structural Biology Division, CSIR-Central Drug Research Institute, Sector 10, Jankipuram Extension, Sitapur Road, Lucknow, Uttar Pradesh 226031, India.
Afsar M; Molecular and Structural Biology Division, CSIR-Central Drug Research Institute, Sector 10, Jankipuram Extension, Sitapur Road, Lucknow, Uttar Pradesh 226031, India.
Kumar N; Molecular and Structural Biology Division, CSIR-Central Drug Research Institute, Sector 10, Jankipuram Extension, Sitapur Road, Lucknow, Uttar Pradesh 226031, India.
Kumar S; Molecular and Structural Biology Division, CSIR-Central Drug Research Institute, Sector 10, Jankipuram Extension, Sitapur Road, Lucknow, Uttar Pradesh 226031, India.
Ramachandran R; Molecular and Structural Biology Division, CSIR-Central Drug Research Institute, Sector 10, Jankipuram Extension, Sitapur Road, Lucknow, Uttar Pradesh 226031, India. Electronic address: r_ravishankar@cdri.res.in.

J Struct Biol ; 213(1): 107655, 2021 03.

Article en En | MEDLINE | ID: mdl-33197566

Asunto(s)

Antibacterianos/farmacología; ADN Ligasas/metabolismo; ADN/metabolismo; Mycobacterium tuberculosis/efectos de los fármacos; NAD/metabolismo; Dominio Catalítico/efectos de los fármacos; Escherichia coli/metabolismo; Mycobacterium tuberculosis/metabolismo

Palabras clave

Co-crystallization; Fragment-enzyme interaction analysis; In silico fragment screening; In vitro enzyme kinetic assay; Molecular docking; Mycobacterium tuberculosis LigA

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: ADN Ligasas / ADN / Antibacterianos / Mycobacterium tuberculosis / NAD Tipo de estudio: Diagnostic_studies / Prognostic_studies Idioma: En Revista: J Struct Biol Asunto de la revista: BIOLOGIA MOLECULAR Año: 2021 Tipo del documento: Article País de afiliación: India Pais de publicación: Estados Unidos

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