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Fig. 8 | Parasites & Vectors

Fig. 8

From: LmABCB3, an atypical mitochondrial ABC transporter essential for Leishmania major virulence, acts in heme and cytosolic iron/sulfur clusters biogenesis

Fig. 8

LmABCB3 homology model shares a thiol binding region with ScATM1 (a). Structural homology among LmABCB3 and ScATM1. A model for the 3D-structure of L. major ABCB3_∆UNE (aa 283–875) was built using Phyre2 molecular modelling server based on LmABCB3_∆UNE complete protein sequence, its predicted secondary structure and protein structures present in the PDB (Protein Data Bank) database. The structure of yeast ATM1 (pdb code: 1 MHY) was chosen by the server as the less divergent to the constructed LmABCB3 model with a 40 % sequence similarity. 3D-structural superimposition of yeast ATM1 structure (represented as yellow ribbons) and L. major ABCB3_∆UNE model (showed in red ribbons) was done using the DALI server (Z score: 26.5; RMSD:3.5 Å). b LmABCB3 conserves a positively charged pocket similar to the glutathione binding cavity present in ScATM1. Molecular surface representation colored by electrostatic charges (blue, positive; red, negative) distribution of yeast ATM1 and L. major ABCB3_∆UNEmodel. A positively charged pocket which binds a GSH molecule in ScATM1 is highlighted. An equivalent positive region is also observed in the proposed LmABCB3 model. c Trypanothione binding region in LmABCB3 dimer. Left. A model of LmABCB3_∆UNE dimer was built with chains A and B colored in red and green respectively. The residues conforming the T(SH)2 binding site of both monomers are highlighted in blue dots representation. Right. Molecular docking of reduced trypanothione (two molecules colored yelow) into the molecular surface of L. major ABCB3 dimer model (chains A and B colored red and green respectively) using Autodock4.0 program. d Close view of potential trypanothione binding site. The T(SH)2 molecule (colored green) appears surrounded by LmABCB3 conserved residues (yellow) in the conserved cavity of LmABCB3 model (monomer represented in red sticks)

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