Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - ICL and IKR complexes MD

DOI10.5281/zenodo.3522090Zenodo3522090MaRDI QIDQ6702451FDOQ6702451

Dataset published at Zenodo repository.

Charles A. Laughton, Andrei Leitão, G. R. Sartori, Carlos Alberto Montanari

Publication date: 1 November 2019

Copyright license: Creative Commons Attribution 4.0 International

Description

Supplementary data of Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors paper. This dataset consists of the molecular dynamics simulations trajectory and topologyof Cruzain, Cathepsin K and Cathepsin L enzymes in noncovalent and covalent complexes with selective ligand against Cruzain (ICL* and CCL) and Cathepsin K (IKR and CKR). We ran five replicate 100ns simulations on each complex, with randomized initial velocities.

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