. Author manuscript; available in PMC: 2019 Feb 13.

Published in final edited form as: J Chem Theory Comput. 2018 Feb 1;14(2):784–798. doi: 10.1021/acs.jctc.7b01236

Table 9.

Definitions of the distances monitored during each MD simulation. The residue and atom name for the two atoms involved in each distance are specified. Heavy atoms are specified for the hydrogen bond interactions, but the distances were measured between the acceptor atom and the hydrogen bound to the donor atom with the exception of Distance 2 in 1NQH, for which we used the serine hydroxy oxygen due to a switch between a hydrogen bond donor and an acceptor to atoms proximal to B₁₂ C43.

Crystal structure	Distance 1		Distance 2
	Atom 1	Atom 2	Atom 1	Atom2
1N4A	B₁₂, O44	A10, N	B₁₂, C7B	W63, CZ3
4GMA	B₁₂, O39	G49, N2	B₁₂, N34	C75, O2’
3GAI	B₁₂, O44	I113, N	B₁₂, Co	ATP, C5’
5C8A	B₁₂, O51	Q178, N	B₁₂, O65	B₁₂, N59
1NQH	B₁₂, P	S61, OG	B₁₂, C43	S91, OG