Unveiling selective NGF-TrkA dynamic remodeling by NGFR100W linked to impaired nociceptive signaling in HSAN V

Trajectory Dataset of Wild and Mutants Nerve Growth Factor This dataset contains the trajectory data of the molecular dynamics (MD) simulation of wild and mutants nerve growth factor (NGF) used in the manuscript entitled "Unveiling selective NGF-TrkA dynamic remodeling by NGFR100W linked to impaired nociceptive signaling in HSAN V". The dataset includes complete 1-microsecond MD run data, including topology (.pdb) and trajectory (.dcd) files for the wild-type (WT) and mutants of NGF-TrkA complex. The mutants include, homozygous R100W (named as R100W), two heterozygous R100W (named as R100W-Wild and Wild-R100W), and homozygous R100K (named as R100K). Files included: Wild.dcd and Wild.pdb: 1 µs trajectory and topology data for the wild-type NGF-TrkA complex. R100W.dcd and R100W.pdb: 1 µs trajectory and topology data for homozygous (R100W) mutant NGF-TrkA complex. Here, in this scenario, mutation ((Tryptophan in place of Arginine) was introduced in both chains (V and W) of NGF. R100W-Wild.dcd and R100W-Wild.pdb: 1 µs trajectory and topology data for heterozygous (R100W-Wild) mutant NGF-TrkA complex. Here, mutation (Tryptophan in place of Arginine) was induced in V chain of NGF. Wild-R100W.dcd and Wild-R100W.pdb: 1 µs trajectory and topology data for heterozygous (Wild-R100W) mutant NGF-TrkA complex. In this case, mutation (Tryptophan in place of Arginine) was induced in W chain of NGF. R100K.dcd and R100K.pdb: 1 µs trajectory and topology data for homozygous (R100K) mutant NGF-TrkA complex. Here, mutant (Lysine in place of Arginine) was induced in both chains of NGF. MD simulation was performed to understand how a point mutation in NGF at 100 no. arginine residue (correspoding to arginine 211 no. residue in full length NGF) attenuates nociceptive signaling while cognitive signaling remains unaffected.