Crystallographic structure and molecular dynamics simulations of the major endoglucanase from Xanthomonas campestris pv. campestris shed light on its oligosaccharide products release pattern.
PUHL, Ana Cristina; PRATES, Erica T.; ROSSETO, Flávio Rodolgo; MANZINE, Livia Regina; STANKOVIC, Ivana; ARAÚJO, Simara Semiramis; ALVAREZ, Thabata M.; SQUINA, Fabio M.; SKAF, Munir S.; POLIKARPOV, Igor.
PUHL, Ana Cristina; PRATES, Erica T.; ROSSETO, Flávio Rodolgo; MANZINE, Livia Regina; STANKOVIC, Ivana; ARAÚJO, Simara Semiramis; ALVAREZ, Thabata M.; SQUINA, Fabio M.; SKAF, Munir S.; POLIKARPOV, Igor.
 Abstract: Cellulases are essential enzymatic components for the transformation of plant biomass into fuels, renewable materials and green chemicals. Here, we determined the crystal structure, pattern of hydrolysis products release, and conducted molecular dynamics simulations of the major endoglucanase from the Xanthomonas campestris pv. campestris (XccCel5A). XccCel5A has a TIM barrel fold with the catalytic site centrally placed in a binding groove surrounded by aromatic side chains. Molecular dynamics simulations show that productive position of the substrate is secured by a network of hydrogen bonds in the four main subsites, which differ in details from homologous structures. Capillary zone electrophoresis and computational studies reveal XccCel5A can act both as endoglucanase and licheninase, but there are preferable arrangements of substrate regarding ß-1,3 and ß-1,4 bonds within the binding cleft which are related to the enzymatic efficiency. | |
| International Journal of Biological Macromolecules |
| v. 136, p. 493-502 - Ano: 2019 |
| Fator de Impacto: 4,784 |
| http://dx.doi.org/10.1016/j.ijbiomac.2019.06.107 |  @article={002949756,author = {PUHL, Ana Cristina; PRATES, Erica T.; ROSSETO, Flávio Rodolgo; MANZINE, Livia Regina; STANKOVIC, Ivana; ARAÚJO, Simara Semiramis; ALVAREZ, Thabata M.; SQUINA, Fabio M.; SKAF, Munir S.; POLIKARPOV, Igor.},title={Crystallographic structure and molecular dynamics simulations of the major endoglucanase from Xanthomonas campestris pv. campestris shed light on its oligosaccharide products release pattern},journal={International Journal of Biological Macromolecules},note={v. 136, p. 493-502},year={2019}} |