Table 2.

Key inter-atomic distances (in Å) obtained at different levels of theory for the Michaelis complex (RC), and TS of the pyruvate to lactate LDH catalysed reaction with the open and closed loop conformations. All results for open loop conformation and B3LYP/MM and M06-2X/MM for close loop conformation come from the saddle point of the FESs while results of mPW1PW91/MM and MP2/MM of the closed loop conformation come from single optimizations on their PESs.

	B3LYP		M06-2X		mPW1PW91		MP2
	RC	TS	RC	TS	RC	TS	RC	TS
open loop conformation
Cnic- HH	1.11	1.39	1.10	1.39	1.11	1.40	1.10	1.44
Cpyr - HH	2.45	1.31	2.42	1.28	2.42	1.28	2.60	1.28
Opyr - Hp	1.93	1.58	1.96	1.53	1.91	1.55	1.84	1.42
NHis192 - Hp	1.03	1.07	1.03	1.09	1.03	1.08	1.04	1.13
Cnic...Cpyr	3.28	2.67	3.23	2.64	3.27	2.66	3.42	2.70
Opyr ... NHis192	2.91	2.63	2.91	2.60	2.89	2.61	2.83	2.54
HH1Arg105 ··· Opyr	12.73	12.89	12.68	12.93	12.69	12.91	12.59	12.89
HD1Asn137 ··· Opyr	1.68	1.66	1.68	1.67	1.69	1.67	1.66	1.67
HGThr247 ··· O2pyr	1.83	1.78	1.84	1.80	1.84	1.78	1.82	1.77
HH1Arg168 ··· O1pyr	1.56	1.51	1.58	1.52	1.57	1.51	1.55	1.48
HH2Arg168 ··· O2pyr	1.53	1.52	1.54	1.52	1.53	1.52	1.53	1.51
HWAT ··· Opyr	1.73	1.71	1.82	1.75	1.75	1.72	3.24	3.41
HWAT ··· O1pyr	1.70	1.67	1.70	1.67	1.70	1.67	1.68	1.66
closed loop conformation
Cnic-HH	1.11	1.46	1.11	1.46	1.11	1.49	1.10	1.49
Cpyr - HH	2.68	1.29	2.54	1.26	2.65	1.26	2.52	1.22
Opyr - Hp	1.87	1.58	1.88	1.51	1.86	1.54	1.88	1.53
NHis192 – Hp	1.03	1.05	1.02	1.10	1.03	1.09	1.02	1.09
Cnic ··· Cpyr	3.55	2.73	3.41	2.68	3.52	2.72	3.41	2.67
Opyr ··· NHis192	2.89	2.65	2.89	2.61	2.87	2.63	2.88	2.61
HH1Arg105 ··· Opyr	2.56	2.67	2.61	2.75	2.55	2.68	2.63	2.97
HDlAsn137 ··· Opyr	1.90	1.97	1.94	2.00	1.90	1.97	1.93	1.98
HGThr247 ··· O2pyr	1.74	1.72	1.72	1.74	1.75	1.74	1.72	1.71
HH1Arg168 ··· O1pyr	6.00	5.97	6.03	5.99	6.02	5.98	5.99	5.97
HH2Arg168 ··· O2pyr	1.70	1.69	1.72	1.70	1.70	1.69	1.72	1.71
HWAT ··· Opyr	1.55	1.53	1.55	1.53	1.55	1.54	1.56	1.54
HWAT ··· O1pyr	-	-	-	-	-	-	-	-
HH1Arg105 ··· Opyr	-	-	-	-	-	-	-	-