Virtual Screening Against α-Cobratoxin
Virtual Screening Against α -Cobratoxin Authors: MALEERUK UTSINTONG, TODD T. TALLEY, PALMER W. TAYLOR, ARTHUR J. OLSON, and OPA VAJRAGUPTA. In this study, the authors use virtual screening to identify candidates that bind with α-Cobratoxin, a neurotoxin inhibitor of nAChBP. For the target, they utilize three receptor structures: two unbound structures (CTX1 and CTX2) and one bound structure extracted from 1YI5. They also perform molecular docking with two NMR structures (1LXG and 1LXH) and 1YI5, resulting in three bound structures from the Protein Data Bank. The amino acid sequences and binding sites are similar among these structures, but their shapes differ. The binding poses of the two NMR structures (RMSD = 5.251 Å) vary more than those of AChR (RMSD = 2.665 Å). This difference is attributed to the distinct conditions of solution versus crystal environments. The bound AChR unit in the NMR structure is only a 15-mer peptide from the alpha-1 s...
