Our best drug repurposing es for Abemaciclib interaction with the gene FABP6. We are presenting all docking details including 3D interactive visualization of the complex for different structures of the protein targets 1O1U, O1V, 2MM3, 5L8I, 5L8N, and 5L8O with CID 46220502.

PDB = 1o1u

All docking files
Vina binding modes (rotate, zoom, full screen, selection, etc.):



Visual details about drug - protein interactions:





Interactions:



Vina output (binding modes, seed for reproductibility):



Vina configuration file (searching box position and dimension, exhaustiveness):

PDB = 1o1v

All docking files
Vina binding modes (rotate, zoom, full screen, selection, etc.):



Visual details about drug - protein interactions:





Interactions:



Vina output (binding modes, seed for reproductibility):



Vina configuration file (searching box position and dimension, exhaustiveness):

PDB = 2mm3

All docking files
Vina binding modes (rotate, zoom, full screen, selection, etc.):



Visual details about drug - protein interactions:





Interactions:



Vina output (binding modes, seed for reproductibility):



Vina configuration file (searching box position and dimension, exhaustiveness):

PDB = 5l8i

All docking files
Vina binding modes (rotate, zoom, full screen, selection, etc.):



Visual details about drug - protein interactions:





Interactions:



Vina output (binding modes, seed for reproductibility):



Vina configuration file (searching box position and dimension, exhaustiveness):

PDB = 5l8n

All docking files
Vina binding modes (rotate, zoom, full screen, selection, etc.):



Visual details about drug - protein interactions:





Interactions:



Vina output (binding modes, seed for reproductibility):



Vina configuration file (searching box position and dimension, exhaustiveness):

PDB = 5l8o

All docking files
Vina binding modes (rotate, zoom, full screen, selection, etc.):



Visual details about drug - protein interactions:





Interactions:



Vina output (binding modes, seed for reproductibility):



Vina configuration file (searching box position and dimension, exhaustiveness):


Acknowledgements: This work was supported by "Collaborative Project in Genomic Data Integration (CICLOGEN)" PI17/01826 funded by the Carlos III Health Institute from the Spanish National plan for Scientific and Technical Research and Innovation 2013–2016 and the European Regional Development Funds (FEDER), the “Galician Network for Colorectal Cancer Research” (Ref. ED431D 2017/23), and finally by the Spanish Ministry of Economy and Competitiveness through the project BIA2017-86738-R and through the funding of the unique installation BIOCAI (UNLC08-1E-002, UNLC13-13-3503) and the European Regional Development Funds (FEDER) by the European Union. Additional support was offered by the Accreditation, Structuring, and Improvement of Consolidated Research Units and Singular Centers (ED431G/01), funded by the Ministry of Education, University and Vocational Training of Xunta de Galicia endowed with EU FEDER funds.