4I3F

Crystal structure of serine hydrolase CCSP0084 from the polyaromatic hydrocarbon (PAH)-degrading bacterium Cycloclasticus zankles


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.69 Å
  • R-Value Free: 0.187 
  • R-Value Work: 0.146 
  • R-Value Observed: 0.148 

wwPDB Validation   3D Report Full Report


This is version 1.2 of the entry. See complete history


Literature

Single residues dictate the co-evolution of dual esterases: MCP hydrolases from the alpha / beta hydrolase family.

Alcaide, M.Tornes, J.Stogios, P.J.Xu, X.Gertler, C.Di Leo, R.Bargiela, R.Lafraya, A.Guazzaroni, M.E.Lopez-Cortes, N.Chernikova, T.N.Golyshina, O.V.Nechitaylo, T.Y.Plumeier, I.Pieper, D.H.Yakimov, M.M.Savchenko, A.Golyshin, P.N.Ferrer, M.

(2013) Biochem J 454: 157-166

  • DOI: https://doi.org/10.1042/BJ20130552
  • Primary Citation of Related Structures:  
    4I3F

  • PubMed Abstract: 

    Several members of the C-C MCP (meta-cleavage product) hydrolase family demonstrate an unusual ability to hydrolyse esters as well as the MCPs (including those from mono- and bi-cyclic aromatics). Although the molecular mechanisms responsible for such substrate promiscuity are starting to emerge, the full understanding of these complex enzymes is far from complete. In the present paper, we describe six distinct α/β hydrolases identified through genomic approaches, four of which demonstrate the unprecedented characteristic of activity towards a broad spectrum of substrates, including p-nitrophenyl, halogenated, fatty acyl, aryl, glycerol, cinnamoyl and carbohydrate esters, lactones, 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate and 2-hydroxy-6-oxohepta-2,4-dienoate. Using structural analysis and site-directed mutagenesis we have identified the three residues (Ser32, Val130 and Trp144) that determine the unusual substrate specificity of one of these proteins, CCSP0084. The results may open up new research avenues into comparative catalytic models, structural and mechanistic studies, and biotechnological applications of MCP hydrolases.


  • Organizational Affiliation

    Spanish National Research Council CSIC, Institute of Catalysis, 28049 Madrid, Spain.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
serine hydrolase CCSP0084303Cycloclasticus sp. P1Mutation(s): 0 
Gene Names: Q91_2195
UniProt
Find proteins for K0C6T6 (Cycloclasticus sp. (strain P1))
Explore K0C6T6 
Go to UniProtKB:  K0C6T6
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupK0C6T6
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.69 Å
  • R-Value Free: 0.187 
  • R-Value Work: 0.146 
  • R-Value Observed: 0.148 
  • Space Group: C 1 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 81.543α = 90
b = 49.691β = 105.89
c = 67.995γ = 90
Software Package:
Software NamePurpose
StructureStudiodata collection
PHENIXmodel building
PHENIXrefinement
XDSdata reduction
SCALAdata scaling
PHENIXphasing

Structure Validation

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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2013-06-26
    Type: Initial release
  • Version 1.1: 2013-08-28
    Changes: Database references
  • Version 1.2: 2023-09-20
    Changes: Data collection, Database references, Derived calculations, Refinement description