Lg Ultimate Remover Version 0.8.9

Both crystal structures were solved by the Molecular Replacement Method using the software PHASER75 from PHENIX software package v.1.1276 and the monomer A atom coordinates of MjTX-II/FA14 (PDB access code 6B80) as a search model. The modeling, ligand insertion, solvent molecules and manual refinement process were performed using Coot v.0.8.9 software77. Structural automated refinement of models was performed by PHENIX software package v.1.1276, and the structural quality was checked using PHENIX software package v.1.12 and MolProbity software78.

lg ultimate remover version 0.8.9

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For the structural comparisons, the structures of MjTX-II/RA and MjTX-II/ASA (this work), apo-MjTX-II (PDB id: 6B84), MjTX-II/FA8 (PDB id: 6B81), MjTX-II/FA14 (PDB id: 6B80)18, MjTX-II/PEG4K (PDB id: 4KF3)16 and PrTX-I/RA (Piratoxin-I from Bothrops pirajai - PDB id: 3QNL)20 were used. Molecular comparison of the structures was performed using Coot v.0.8.9 software77. All structural figures was generated using PyMOL v.1.3 software79 and LigPlot+ v.1.4.580.

• Python 3.6.xNumPy[>=1.9.0]

• SciPy[>=0.14.0]

• Scikit-learn[>=0.16]

• Pandas[>=0.23.0]

• Tabulate[>=0.8.9]

• Xgboost[>=1.4.1]

• Six

• Matplotlib

• Plot-metric

Quickly Setup package with automation scriptssudo bash setup.shInstallationUsing pip: 2ff7e9595c