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- W3048284572 abstract "Abstract The structure and function of conopeptides are usually strongly modulated by disulfide bond linkage patterns. Conopeptide AuIB is a selective inhibitor of the mammalian α 3 β 4 nicotinic acetylcholine receptor (nAChR), found in the neuromuscular junctions. The non‐native ribbon isoform of α ‐conotoxin, AuIB, is reported to be significantly more potent than the native globular isoform. However, experiments show that their binding sites on mammalian nAChR are different. The difference in the structure and dynamics of these two isoforms when bound to the globular isoform binding site in homology modeled human ( α 3 ) 3 ‐( β 4 ) 2 nAChR is explored in this work. The isoforms are compared in their unbound and bound states through equilibrium and replica exchange molecular dynamics simulations. Interaction energy map between the key peptide and the receptor residues involved in binding, secondary structures of the peptide and intra‐peptide H‐bonding patterns bring out the difference in non‐bonding interactions and structure of the isoforms while being bound to the receptor. Dynamics exhibited by the isoforms as followed by principal component analysis (PCA), using internal coordinates of backbone dihedral angles, reveal that the ribbon isoform is significantly more flexible as compared to the globular isoform, when bound to the latter's binding site, near the Cys‐loop of the α 3 (+) β 4 (−) junction of human ( α 3 ) 3 ( β 4 ) 2 nAChR. The works brings out differences in the structure and dynamical modes exhibited by the isoforms as it explores the receptor surface." @default.
- W3048284572 created "2020-08-13" @default.
- W3048284572 creator A5008114270 @default.
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- W3048284572 date "2020-08-07" @default.
- W3048284572 modified "2023-09-23" @default.
- W3048284572 title "Simulation of differential structure and dynamics of disulfide bond isoforms of conopeptide AuIB in presence of human α 3 β 4 nAChR" @default.
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- W3048284572 doi "https://doi.org/10.1002/pep2.24183" @default.
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