About: MexB without EBI (Purpe), MexB conessine (Green), MexB-P9D (Blue), MexB-PABN (Red)

3W9J

Atomistic insight and modeled elucidation of conessine towards Pseudomonas aeruginosa efflux pump

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Information

Details.

Scientist
Thanyada Rungrotmongkol
Protein
MexB efflux pump protein
Ligand
conessine
Simulation Duration
100 s
InChIKey
GPLGAQQQNWMVMM-MYAJQUOBSA-N
SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C
Molecular Formula
C24H40N2
Protein Details
MexB protein, which involves the antibiotic binding mechanism, can be considered a major target for the development of efflux pump inhibitors (EPIs).
Ligand Details
"Conessine, a natural steroidal alkaloid from Holarrhena antidysenterica, previously exhibited efflux pump inhibitory potential. The previous studies suggested that conessine, a steroidal alkaloid extracted from Holarrhena antidysenterica provides the synergistic effects with various antibiotics that could restore antibiotic activity due to inhibit the efflux pump of the MexAB-OprM overexpressed strain of P. aeruginosa and AdeIJK pump in Acinetobacter baumannii."
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