Crystal structure analysis, covalent docking, and molecular dynamics calculations reveal a conformational switch in PhaZ7 PHB depolymerase.

Kellici, Tahsin F; Mavromoustakos, Thomas; Jendrossek, Dieter; Papageorgiou, Anastassios C

Kellici, Tahsin F; Mavromoustakos, Thomas; Jendrossek, Dieter; Papageorgiou, Anastassios C.

Affiliation

Kellici TF; Department of Chemistry, National and Kapodistrian University of Athens, Athens, 15784, Greece.
Mavromoustakos T; Department of Chemistry, University of Ioannina, Ioannina, 45110, Greece.
Jendrossek D; Department of Chemistry, National and Kapodistrian University of Athens, Athens, 15784, Greece.
Papageorgiou AC; Department of Chemistry, York College and the Graduate Center of the City University of New York, 94-20 Guy R. Brewer Blvd, Jamaica, New York, 11451.

Proteins ; 85(7): 1351-1361, 2017 07.

Article in En | MEDLINE | ID: mdl-28370478

Subject(s)

Bacterial Proteins/chemistry; Burkholderiaceae/chemistry; Carboxylic Ester Hydrolases/chemistry; Hydroxybutyrates/chemistry; Molecular Dynamics Simulation; Polyesters/chemistry; Amino Acid Motifs; Bacillus subtilis/genetics; Bacillus subtilis/metabolism; Bacterial Proteins/genetics; Bacterial Proteins/metabolism; Binding Sites; Burkholderiaceae/enzymology; Carboxylic Ester Hydrolases/genetics; Carboxylic Ester Hydrolases/metabolism; Catalytic Domain; Cloning, Molecular; Crystallography, X-Ray; Gene Expression; Hydroxybutyrates/metabolism; Kinetics; Molecular Docking Simulation; Mutation; Polyesters/metabolism; Protein Binding; Protein Conformation, alpha-Helical; Protein Conformation, beta-Strand; Protein Interaction Domains and Motifs; Protein Structure, Tertiary; Recombinant Proteins/chemistry; Recombinant Proteins/genetics; Recombinant Proteins/metabolism; Substrate Specificity; Thermodynamics

Key words

X-ray crystallography; biopolymer; covalent docking; depolymerase; molecular dynamics simulations

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Full text: 1 Database: MEDLINE Main subject: Polyesters / Bacterial Proteins / Carboxylic Ester Hydrolases / Burkholderiaceae / Molecular Dynamics Simulation / Hydroxybutyrates Language: En Year: 2017 Type: Article

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