› 7w1i

X-ray diffraction
1.67Å resolution

Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X and C9C

Released:
DOI: 10.2210/pdb7w1i/pdb
PDB entry 7w1i coloured by chain, front view.
PDB entry 7w1i coloured by chain, side view.
PDB entry 7w1i coloured by chain, top view.
Source organism: Thermobifida fusca
Primary publication:
Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Von Haugwitz G, Han X, Pfaff L, Li Q, Wei H, Gao J, Methling K, Ao Y, Brack Y, Mican J, Feiler CG, Weiss MS, Bednar D, Palm GJ, Lalk M, Lammers M, Damborsky J, Weber G, Liu W, Bornscheuer UT, Wei R
ACS Catalysis 12 15259-15270 (2022)

Function and Biology Details

Reaction catalysed: 
A carboxylic ester + H(2)O = an alcohol + a carboxylate
Biochemical function:
Biological process:
  • not assigned
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-160969 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carboxylesterase Chain: A
Molecule details ›
Chain: A
Length: 497 amino acids
Theoretical weight: 52.97 KDa
Source organism: Thermobifida fusca
Expression system: Escherichia coli
UniProt:
  • Canonical: P86325 (Residues: 1-497; Coverage: 100%)
Sequence domains: Carboxylesterase family

Ligands and Environments

2 bound ligands:
Ligand C8X 1 x C8X
Ligand C9C 1 x C9C
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: P21
Unit cell:
a: 44.744Å b: 110.236Å c: 53.418Å
α: 90° β: 106.42° γ: 90°
R-values:
R R work R free
0.181 0.18 0.208
Expression system: Escherichia coli

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