(284g) Structure-Guided Functional Phylogenetic Trees of Human Channel Proteins and Kinases for Drug Discovery
- Conference: AIChE Annual Meeting
- Year: 2022
- Proceeding: 2022 Annual Meeting
- Group: Topical Conference: Chemical Engineers in Medicine
- Time: Tuesday, November 15, 2022 - 9:54am-10:13am
While kinases are shorter proteins (<400aa) and have nearly 75% of the kinome experimentally resolved, voltage-gated ion channels constitute a far more challenging set. These channels are often ~1500 aa long single-chain proteins, with barely 5% structures resolved experimentally. These neuron-bound surface proteins are therapeutic targets for pain medications. We challenge our deep-learning-based structure-prediction tool RGN2 to first predict the structures of all ~130 human voltage-gated ion channels. Preliminary results after passing these channel structures through the CLASSIF workflow have been able to recover conformational binding modalities of known pain killer drugs like lidocaine.