Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL) in-silico Structure Prediction and Molecular Docking to L-Tyrosine, p-Coumaric Acid (pHCA) and Caffeic Acid
Mousavi Majd, S. A.
Show abstract
Responsible for the conversion of L-tyrosine to p-coumaric acid in Flavobacterium johnsoniae, FjTAL has drawn the attention of many biochemical engineers who wish to carry out a sustainable biosynthetic scheme for the production of aromatic compounds. In this study, with the aid of various computational tools, the secondary and tertiary structures of FjTAL have been predicted. The results suggest that FjTAL forms a homo-tetramer when active as a cytosolic enzyme and it is mostly consisted of alpha helices. With the aid of molecular docking, one can hypothesize that FjTAL is likely to bind to L-tyrosine, p-coumaric acid, and caffeic acid with a similar molecular mechanism and thus, p-coumaric acid and caffeic acid may exhibit a negative feedback response toward the enzyme and inhibit its activity competitively. Two distinct binding pockets have been discovered, one of which contains highly conserved residues among several species. The residues which form the prosthetic group 3,5-dihydro-5-methylidene-4H-imidazol-4-one (MIO) also emerge in the evolutionary conserved binding pocket. The other discovered cavity, could either be a second binding site for the ligands or simply an artifact of the molecular docking task.
Matching journals
The top 7 journals account for 50% of the predicted probability mass.
Similar papers in this journal
- Optimized structure of monoubiquitinated FANCD2 (human) at Lys 561: a theoretical approach 97%
- Pharmacophore modeling, 2D-QSAR, Molecular Docking and ADME studies for the discovery of inhibitors of PBP2a in MRSA 96%
- Molecular and functional characterization of buffalo nasal epithelial odorant binding proteins and their structural insights by in-silico and biochemical approach 96%
Similar papers in this journal
- Identification of Natural Antiviral Drug Candidates Against Tilapia Lake Virus: Computational Drug Design Approaches 97%
- Heterologous expression and characterization of mutant cellulase from indigenous strain of Aspergillus niger 96%
- iBRAB: in silico based-designed Broad-spectrum Fab against H1N1 Influenza A Virus 96%
Similar papers in this journal
- In Silico Analysis Predicting Effects of Deleterious SNPs of Human RASSF5 Gene on its Structure and Functions 96%
- Mechanistic insights into the deleterious role of nasu-hakola disease associated TREM2 variants 95%
- Mechanistic insights into the Japanese Encephalitis Virus RNA dependent RNA polymerase protein inhibition by bioflavonoids from Azadirachta indica 95%
Similar papers in this journal
- Mitoxantrone dihydrochloride, an FDA approved drug, binds with SARS-CoV-2 NSP1 C-terminal 95%
- Single point mutations can potentially enhance infectivity of SARS-CoV-2 revealed by in silico affinity maturation and SPR assay 94%
- Whole Genome Sequencing for Revealing the Point Mutations of SARS-CoV-2 Genome in Bangladeshi Isolates and their Structural Effects on Viral Proteins 94%
Similar papers in this journal
- Molecular Glue-Design-Evaluator (MOLDE): An Advanced Method for In-Silico Molecular Glue Design 96%
- Utilizing Heteroatom Types and Numbers from Extensive Ligand Libraries to Develop Novel hERG Blocker QSAR Models Using Machine Learning-based Classifiers 95%
- Impact of Thiol-Disulfide Balance on the Binding of Covid-19 Spike Protein with Angiotensin Converting Enzyme 2 Receptor 94%
"Similar papers" are the closest papers from that journal in the model's embedding space. They show what the match is built on, but the ranking comes mostly from a classifier over the whole training set, not from these examples alone.