Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations

Elisangela ML Cohen ^1,2, Karina S Machado ^1#, Marcelo Cohen ¹, Osmar Norberto de Souza ^1,2§

¹Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas - LABIO, Programa de Pós-Graduação em Ciência da Computação - PPGCC - Faculdade de Informática - PUCRS - Av. Ipiranga, 6681 Prédio 32 - Sala 608. CEP: 90619-900, Porto Alegre, RS, Brasil.

²Programa de Pós-Graduação em Biologia Celular e Molecular - PPGBCM - Faculdade de Biociências - PUCRS - Av. Ipiranga, 6681 Prédio 12. CEP: 90619-900, Porto Alegre, RS, Brasil.

^#Current Address: C3 - Centro de Ciências Computacionais, FURG, Av. Itália, Km 8, - Prédio 2, Sala 2105, 96201-000, Rio Grande, RS, Brasil

§Corresponding author

ONS: [email protected]

Additional files

We have produced a short video sequence of each ligand (ETH, TCL and PIF) docked to the InhA_wt FFR model. The files are in AVI format. The top 19 and 18 amino acid residues in the receptor structure are represented by magenta sticks. The ligands ETH, TCL, and PIF are represented by surface and colored yellow, dark blue, and green, respectively. The InhA receptor main-chain is represented by ribbons.These videos are:

1 - FFR InhA_wt-ETH.avi

2 - FFR InhA_wt-TCL.avi

3 - FFR InhA_wt-PIF.avi