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. Author manuscript; available in PMC: 2024 Aug 3.
Published in final edited form as: Structure. 2023 Jun 20;31(8):987–1004.e8. doi: 10.1016/j.str.2023.05.017

Table 1.

Simulated systems, ligand states and labels for each of the simulation described in the text.

GRP94 Properties Ligand State Simulation Length Simulation Label
GRP94, Full Glycosylation at N62 and N217 ATP 3 microseconds 2GlycATP
GRP94, Full Glycosylation at N62 and N217 PU-WS12 3 microseconds 2GlycPU-WS12
GRP94, Full Glycosylation at N62 and N217 PU-WS13 3 microseconds 2GlycPU-WS13
GRP94 N62Q mutant, Glycosylation at N217 ATP 3 microseconds N62Q-ATP
GRP94 N62Q mutant, Glycosylation at N217 PU-WS12 3 microseconds N62Q-PU-WS12
GRP94 N62Q mutant, Glycosylation at N217 PU-WS13 3 microseconds N62Q-PU-WS13
GRP94 N217A mutant, Glycosylation at N62 ATP 3 microseconds N217-ATP
GRP94 N217A mutant, Glycosylation at N62 PU-WS12 3 microseconds N217A-PU-WS12
GRP94 N217A mutant, Glycosylation at N62 PU-WS13 3 microseconds N217A-PU-WS13
GRP94 No Glycosylation ATP 3 microseconds NoGlycATP
GRP94 No Glycosylation PU-WS12 3 microseconds NoGlycPU-WS12
GRP94 No Glycosylation PU-WS13 3 microseconds NoGlycPU-WS13