Crystal structures of A. acidocaldarius endoglucanase Cel9A in complex with cello-oligosaccharides: strong -1 and -2 subsites mimic cellobiohydrolase activity

J Mol Biol. 2009 Nov 20;394(1):61-70. doi: 10.1016/j.jmb.2009.08.060. Epub 2009 Aug 31.

Abstract

Alicyclobacillus acidocaldarius endoglucanase Cel9A (AaCel9A) is an inverting glycoside hydrolase with beta-1,4-glucanase activity on soluble polymeric substrates. Here, we report three X-ray structures of AaCel9A: a ligand-free structure at 1.8 A resolution and two complexes at 2.66 and 2.1 A resolution, respectively, with cellobiose obtained by co-crystallization and with cellotetraose obtained by the soaking method. AaCel9A forms an (alpha/alpha)(6)-barrel like other glycoside hydrolase family 9 enzymes. When cellobiose is used as a ligand, three glucosyl binding subsites are occupied, including two on the glycone side, while with cellotetraose as a ligand, five subsites, including four on the glycone side, are occupied. A structural comparison showed no conformational rearrangement of AaCel9A upon ligand binding. The structural analysis demonstrates that of the four minus subsites identified, subsites -1 and -2 show the strongest interaction with bound glucose. In conjunction with the open active-site cleft of AaCel9A, this is able to reconcile the previously observed cleavage of short-chain oligosaccharides with cellobiose as main product with the endo mode of action on larger polysaccharides.

MeSH terms

  • Archaea / enzymology*
  • Archaeal Proteins / chemistry*
  • Binding Sites
  • Biocatalysis
  • Cellobiose / chemistry*
  • Cellulose / analogs & derivatives*
  • Cellulose / chemistry
  • Cellulose 1,4-beta-Cellobiosidase / chemistry*
  • Cellulose 1,4-beta-Cellobiosidase / metabolism
  • Crystallography, X-Ray
  • Ligands
  • Metals / metabolism
  • Molecular Mimicry*
  • Protein Structure, Secondary
  • Static Electricity
  • Substrate Specificity
  • Tetroses / chemistry*

Substances

  • Archaeal Proteins
  • Ligands
  • Metals
  • Tetroses
  • Cellobiose
  • cellotetraose
  • Cellulose
  • Cellulose 1,4-beta-Cellobiosidase

Associated data

  • PDB/3GZK
  • PDB/3H2W
  • PDB/3H3K