› 4c4d

X-ray diffraction
1.32Å resolution

Covalent glycosyl-enzyme intermediate of Hypocrea jecorina Cel7a E217Q mutant trapped using DNP-2-deoxy-2-fluoro-cellotrioside

Released:
DOI: 10.2210/pdb4c4d/pdb
PDB entry 4c4d coloured by chain, front view.
PDB entry 4c4d coloured by chain, side view.
PDB entry 4c4d coloured by chain, top view.
Source organism: Trichoderma reesei
Primary publication:
The mechanism of cellulose hydrolysis by a two-step, retaining cellobiohydrolase elucidated by structural and transition path sampling studies.
Knott BC, Haddad Momeni M, Crowley MF, Mackenzie LF, Götz AW, Sandgren M, Withers SG, Ståhlberg J, Beckham GT
J Am Chem Soc 136 321-9 (2014)
PMID: 24341799

Function and Biology Details

Reaction catalysed: 
Hydrolysis of (1->4)-beta-D-glucosidic linkages in cellulose and cellotetraose, releasing cellobiose from the non-reducing ends of the chains
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158661 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Exoglucanase 1 Chain: A
Molecule details ›
Chain: A
Length: 434 amino acids
Theoretical weight: 46.07 KDa
Source organism: Trichoderma reesei
Expression system: Trichoderma reesei
UniProt:
  • Canonical: P62694 (Residues: 18-451; Coverage: 88%)
Gene name: cbh1
Sequence domains: Glycosyl hydrolase family 7
Structure domains: Glycoside hydrolase, family 7, domain

Ligands and Environments

Carbohydrate polymer : NEW Components: BGC
Carbohydrate polymer
Carbohydrate polymer : NEW Components: BGC, G2F
Carbohydrate polymer
3 bound ligands:
Ligand CO 3 x CO
Ligand NAG 2 x NAG
Ligand PEG 1 x PEG
1 modified residue:
Ligand PCA 1 x PCA

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: I222
Unit cell:
a: 82.93Å b: 83.29Å c: 110.76Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.168 0.167 0.187
Expression system: Trichoderma reesei

Quick links

Citations

8 review citations

Lignocellulose degradation mechanisms across the Tree of Life.
Cragg et al. (2015)
7 more

2 mentions without citation

The impact of phages on interspecific competition in experimental populations of bacteria.
Brockhurst et al. (2006)
1 more