PDBsum entry 1e5j

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protein ligands metals links
Hydrolase PDB id
Protein chain
302 a.a. *
_CA ×4
Waters ×328
* Residue conservation analysis
PDB id:
Name: Hydrolase
Title: Endoglucanase cel5a from bacillus agaradhaerens in the tetra crystal form in complex with methyl-4ii-s-alpha-cellobiosyl beta-cellobioside
Structure: Endoglucanase 5a. Chain: a. Fragment: catalytic core domain, residues 27-331. Synonym: cellulase, endo-1,4-beta-glucanase, alkaline cellu endo-1,4-beta-glucanase 5a. Engineered: yes
Source: Bacillus agaradhaerens. Organism_taxid: 76935. Strain: ac13. Expressed in: bacillus subtilis. Expression_system_taxid: 1423.
1.85Å     R-factor:   0.179     R-free:   0.222
Authors: S.Fort,A.Varrot,M.Schulein,S.Cottaz,H.Driguez,G.J.Davies
Key ref: S.Fort et al. (2001). Mixed-linkage cellooligosaccharides: a new class of glycoside hydrolase inhibitors. Chembiochem, 2, 319-325. PubMed id: 11828460 DOI: 10.1002/1439-7633(20010504)2:5<319::AID-CBIC319>3.3.CO;2-H
26-Jul-00     Release date:   26-Jul-01    
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Protein chain
Pfam   ArchSchema ?
O85465  (GUN5_BACAG) -  Endoglucanase 5A
400 a.a.
302 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.  - Cellulase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: Endohydrolysis of 1,4-beta-D-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans.
 Gene Ontology (GO) functional annotation 
  GO annot!
  Biological process     carbohydrate metabolic process   1 term 
  Biochemical function     hydrolase activity, hydrolyzing O-glycosyl compounds     1 term  


DOI no: 10.1002/1439-7633(20010504)2:5<319::AID-CBIC319>3.3.CO;2-H Chembiochem 2:319-325 (2001)
PubMed id: 11828460  
Mixed-linkage cellooligosaccharides: a new class of glycoside hydrolase inhibitors.
S.Fort, A.Varrot, M.Schülein, S.Cottaz, H.Driguez, G.J.Davies.
A new class of inhibitors for beta-D-glycoside hydrolases, in which a single alpha-(1-->4)-glycosidic bond is incorporated into an otherwise all-beta-(1-->4)-linked oligosaccharide, is described. Such mixed beta/alpha-linkage cellooligosaccharides are not transition-state mimics, but instead are capable of utilising binding energy from numerous subsites, spanning either side of the catalytic centre, without the need for substrate distortion. This binding is significant; a mixed alpha/beta-D-tetrasaccharide acts competitively on a number of cellulases, displaying inhibition constants in the range of 40-300 microM. Using the Bacillus agaradhaerens enzyme Cel5A as a model system, one such mixed beta/alpha-cellooligosaccharide, methyl 4(II),4(III)-dithio-alpha-cellobiosyl-(1-->4)-beta-cellobioside, displays a K(i) value of 100 microM, an inhibition at least 150 times better than is observed with an equivalent all-beta-linked compound. The three-dimensional structure of B. agaradhaerens Cel5A in complex with methyl 4(II),4(III)-dithio-alpha-cellobiosyl-(1-->4)-beta-cellobioside has been determined at 1.8 A resolution. This confirms the expected mode of binding in which the ligand, with all four pyranosides in the (4)C(1) chair conformation, occupies the -3, -2 and +1 subsites whilst evading the catalytic (-1) subsite. Such "by-pass" compounds offer great scope for the development of a new class of beta-D-glycoside hydrolase inhibitors.

Literature references that cite this PDB file's key reference

  PubMed id Reference
18491328 D.J.Namdjou, H.M.Chen, E.Vinogradov, D.Brochu, S.G.Withers, and W.W.Wakarchuk (2008).
A beta-1,4-galactosyltransferase from Helicobacter pylori is an efficient and versatile biocatalyst displaying a novel activity for thioglycoside synthesis.
  Chembiochem, 9, 1632-1640.  
17661304 Y.W.Kim, H.M.Chen, J.H.Kim, J.Müllegger, D.Mahuran, and S.G.Withers (2007).
Thioglycoligase-based assembly of thiodisaccharides: screening as beta-galactosidase inhibitors.
  Chembiochem, 8, 1495-1499.  
14597633 M.Hrmova, R.De Gori, B.J.Smith, A.Vasella, J.N.Varghese, and G.B.Fincher (2004).
Three-dimensional structure of the barley beta-D-glucan glucohydrolase in complex with a transition state mimic.
  J Biol Chem, 279, 4970-4980.
PDB code: 1lq2
11828459 H.Driguez (2001).
Thiooligosaccharides as tools for structural biology.
  Chembiochem, 2, 311-318.  
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