Unraveling Structural Disparities in Human and Mycobacterium Tuberculosis Type-I Fatty Acid Synthase
Kumar, A.; Rama, P.; Katkar, H. H.
Show abstract
Type-I Fatty acid synthase is an essential enzyme present in diverse species including humans (hFAS-I) and mycobacterium tuberculosis (MtbFAS-I), and is an attractive antibacterial drug target. A structural comparison of the two enzymes is essential in order to identify selective drug targets in MtbFAS-I. In this work, we have analyze equilibrium average structures of hFAS-I and MtbFAS-I obtained from 100 ns long molecular dynamics simulation trajectories. Our structural analysis revealed that two of the seven domains present in both hFAS-I and MtbFAS-I, viz. dehydratase (DH) and enoyl reductase (ER), are significantly dissimilar. We further compared corresponding catalytic pockets in these two domains and analyzed their physicochemical characteristics. In addition to being large in MtbFAS-I, the pockets are significantly different in their physicochemical characteristics and water content.
Matching journals
The top 9 journals account for 50% of the predicted probability mass.
Similar papers in this journal
Similar papers in this journal
- Allosteric inhibition of adenylyl cyclase type 5 by G-protein: a molecular dynamics study 94%
- Integrating Conformational Dynamics and Perturbation-Based Network Modeling for Mutational Profiling of Binding and Allostery in the SARS-CoV-2 Spike Variant Complexes with Antibodies: Balancing Local and Global Determinants of Mutational Escape Mechanisms 94%
- Sequential dynamics of Stearoyl-CoA Desaturase-1 (SCD1) /ligand binding and unbinding mechanism: A computational study 94%
Similar papers in this journal
- Distinct substrate and intermediate recognition via mutation effects on Mycobacterium tuberculosis methionyl-tRNA synthetase 96%
- Interfacial residues in protein-protein complexes are in the eyes of the beholder 94%
- REV-ERBβ Binding Pocket Dynamics with Implications for Rational Design of Small Molecule Modulators 93%
Similar papers in this journal
- Conformational variation in enzyme catalysis: A structural study on catalytic residues 94%
- Allosteric regulation of 3CL protease of SARS-CoV-2 and SARS-CoV observed in the crystal structure ensemble 94%
- Conformational flexibility Of A Highly Conserved Helix Controls Cryptic Pocket Formation In FtsZ 94%
Similar papers in this journal
- Finding the E-Channel Proton Loading Sites by Calculating the Ensemble of Protonation Microstates 93%
- Tunnel dynamics of quinone derivatives and its coupling to protein conformational rearrangements in respiratory complex I 91%
- Conformational dynamics of a histidine molecular switch in a cation/proton antiporter 91%
"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.