In this repository we deposited the in silico data generated for the paper “NADPH Gating and F-Actin Engagement Define the Structural Bases of MICAL1 Autoinhibition and Activation”. The dataset includes: The AF3 model of the MICAL1-NADPH complex (MICAL1-NADPH_complex.pdb) Four archives corresponding to Binding Modes A-D (BM_A.zip, BM_B.zip, BM_C.zip, BM_D.zip), each containing the full set of MO/F-actin complexes obtained by ClusPro rigid-body docking. SAXS-refinement.tar.gz archive, containing all the relevant files for SAXS-driven MD-based refinement (GROMACS tpr file, GROMACS mdp files, plumed configuration file, template pdbs, and all the trajectory frames with Pepsi-saxs analysis).
Supporting data for: "NADPH Gating and F-Actin Engagement Define the Structural Bases of MICAL1 Autoinhibition and Activation" / F. Ballabio, A.M.. - (2026). [10.5281/zenodo.19591042]
Supporting data for: "NADPH Gating and F-Actin Engagement Define the Structural Bases of MICAL1 Autoinhibition and Activation"
F. Ballabio;A. Minari;M. Nobile;G. Tedeschi;C. Camilloni;A. Chaves-Sanjuan;M.A. Vanoni
2026
Abstract
In this repository we deposited the in silico data generated for the paper “NADPH Gating and F-Actin Engagement Define the Structural Bases of MICAL1 Autoinhibition and Activation”. The dataset includes: The AF3 model of the MICAL1-NADPH complex (MICAL1-NADPH_complex.pdb) Four archives corresponding to Binding Modes A-D (BM_A.zip, BM_B.zip, BM_C.zip, BM_D.zip), each containing the full set of MO/F-actin complexes obtained by ClusPro rigid-body docking. SAXS-refinement.tar.gz archive, containing all the relevant files for SAXS-driven MD-based refinement (GROMACS tpr file, GROMACS mdp files, plumed configuration file, template pdbs, and all the trajectory frames with Pepsi-saxs analysis).
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