Cyanide Hydratase Modification Using Computational Design and Docking Analysis for Improved Binding Affinity in Cyanide Detoxification.
Trichoderma harzianum
cyanide
cyanide hydratase (CHT)
docking analysis
mutation
protein engineering
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
23 Mar 2021
23 Mar 2021
Historique:
received:
09
02
2021
revised:
11
03
2021
accepted:
15
03
2021
entrez:
3
4
2021
pubmed:
4
4
2021
medline:
13
5
2021
Statut:
epublish
Résumé
Cyanide is a hazardous and detrimental chemical that causes the inactivation of the respiration system through the inactivation of cytochrome c oxidase. Because of the limitation in the number of cyanide-degrading enzymes, there is a great demand to design and introduce new enzymes with better functionality. This study developed an integrated method of protein-homology-modelling and ligand-docking protein-design approaches that reconstructs a better active site from cyanide hydratase (CHT) structure. Designing a mutant CHT (mCHT) can improve the CHT performance. A computational design procedure that focuses on mutation for constructing a new model of cyanide hydratase with better activity was used. In fact, this study predicted the three-dimensional (3D) structure of CHT for subsequent analysis. Inducing mutation on CHT of
Identifiants
pubmed: 33806828
pii: molecules26061799
doi: 10.3390/molecules26061799
pmc: PMC8004973
pii:
doi:
Substances chimiques
Cyanides
0
Fungal Proteins
0
Hydro-Lyases
EC 4.2.1.-
cyanide hydratase
EC 4.2.1.66
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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