Table 2.

Restraint distances in all seven MD runs and their corresponding values in experimentally reported active and inactive states

		Distances in crystallographic structures (Å)		Bond Restraints (Å)
Residue pair	Exper.b (Å)	Inactive (PDB id: 2RH1)	Active (PDB id: 3SN6)	rstr1	rstr2	rstr3	rstr4	rstr5
Ser203Oγa-Asp113Cγa	8.0–10.0	11.2	10.3	17	8	17	17	8
Ser204Oγ-Asp113Cγ	8.0–10.0	14.2	12.4	14	10	14	14	10
Ser207Oγ-Asp113Cγ	8.0–10.0	11.5	10.4	11.7	8	11.7	11.7	8
Ser207Cα-Asp113Cα	N/A	12.2	12.0	-	-	-	17	-
Asn293Cβ1-Asp113Cβ	8.0–10.0	13.6	14.0	14	15	14	14	8
Phe289Cβ-Asp113Cβ	8.0–8.4	11.7	12.3	13	12	13	13	8
Asn312 Cβ-Asp113Cβ	8.0–8.4	9.1	8.6	10	9	10	10	8
Phe289Cβ-Asn312Cβ	8.0–8.4	5.5	5.5	5.5	5.5	5.5	5.5	8

^aγ Oxygen, and β and γ Carbon atoms of the side chains were taken into consideration

^bThese are the distance ranges observed previously in various experimental studies [28–33]