Table 1 GabR forms used in MD.

From: Conformational transitions induced by γ-amino butyrate binding in GabR, a bacterial transcriptional regulator

Denomination

characteristics

holo-GABA

GabR in complex with PLP-GABA external aldimine. wHTH and linker modules from structure 4N0B and AAT domains from 5T4J. Closed conformation.

holo

Derived from holo-GABA after GABA removal. PLP internal aldimine reconstructed according to its structure in 4N0B.

apo

Holo-GABA after PLP-GABA complex removal.