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. 2023 Feb 3;6:149. doi: 10.1038/s42003-023-04537-3

Fig. 1. Overview of bMRP1 milestone structures along the transport cycle in POPC:POPE:Chol (2:1:1).

Fig. 1

Inward-facing conformations: apo-state (IF apo bMRP1), substrate-bound (bMRP1-LTX), ATP-bound (bMRP1-(ATP)2), ATP/substrate-bound (bMRP1-LTX-(ATP)2); Outward-facing conformation: ATP-bound (OF bMRP1-(ATP)2). a Representative snapshots of the different bMRP1 systems investigated here at the beginning and the end of MD simulations. b Time-evolution of the IC and EC angles respectively for IF and OF structures. IC and EC angles were calculated according to the proposed ABC structural parameters defined in the Methods section1,11,18. c Time-evolution of key NBS distances defined by inter-NBD distances between Walker A glycine and ABC signature serine residues8. d Projection of bMRP1 structural parameters onto the ABC conformational space obtained from multiple resolved ABC structures. Results were obtained from n = 3 MD trajectories for each system and for which standard deviations are shown. PDB IDs of the resolved bMRP1 cryo-EM structures are explicitly mentioned. The first and second TMDs are respectively depicted in orange and blue, and NBD1 and NBD2 are respectively coloured yellow and cyan.