Table I.

Mean Distances Between BMS-626529 and gp120 Amino Acids During Molecular Dynamics Simulations Carried out Starting from Different Docked Poses of BMS-626529 Bound to the Unliganded (UNLIG) gp120 Model

	Set-1:1	Set-1:1	Set-1:2	Set-1:2	Set-2:3	Set-2:3
Labels	Mean distance	SD	Mean distance	SD	Mean distance	SD	Description
V68	14.30	1.39	13.13	0.62	13.61	0.74	b
I108	5.26	1.17	4.54	0.61	4.30	0.41
I109	6.28	1.45	4.07	0.47	3.46	0.21
W112	4.55	1.51	3.59	0.34	3.85	0.49	c
D113	8.73	1.56	7.70	0.87	6.83	0.54	c
L116	9.01	1.32	8.90	1.38	8.03	0.60	b
A204	14.26	1.62	13.16	0.89	15.27	0.66	c
V255	3.34	0.31	3.51	0.28	3.97	0.39
T257	3.84	0.33	3.68	0.30	5.73	0.59	c
D368	8.64	2.42	7.36	1.15	6.57	0.78
P369	9.20	1.91	7.25	0.43	6.91	0.57
E370	5.33	1.61	3.47	0.36	3.52	0.33
I371	5.67	2.26	5.92	1.14	7.11	1.44
S375	3.65	0.40	3.90	0.55	4.82	0.45	a,b
N377	6.36	0.40	6.36	0.55	7.21	0.86	c
F382	3.46	0.23	3.39	0.17	4.10	0.74	c
Y384	2.93	0.73	2.90	0.22	3.14	0.28	H-bond
K421	4.25	1.22	3.80	0.69	3.47	0.82
I423	4.83	0.47	5.22	0.37	4.26	0.57
I424	3.51	0.19	3.49	0.19	3.44	0.23
N425	2.99	0.16	2.96	0.15	3.05	0.12	H-bond
M426	3.49	0.18	4.22	0.71	3.90	0.35	a,b
W427	3.77	0.38	3.68	0.47	3.03	0.20	c
M434	9.05	0.59	8.91	0.52	9.42	0.32	a
G473	3.47	0.62	3.64	0.48	4.03	0.76
D474	4.73	0.94	3.79	0.70	5.19	1.06
M475	3.59	0.62	3.38	0.30	3.73	0.26	a
I109—W427	4.35	1.68	3.85	0.37	3.72	0.21	d
W112—W427	6.35	2.91	7.78	0.84	7.72	0.71	d
V255—W427	7.91	0.74	7.24	1.11	7.06	0.59	d
M475—W427	4.13	0.66	3.85	0.78	3.64	0.27	d
L116—W112	3.34	0.32	3.08	0.18	3.08	0.19

Contact distance is considered to be ≤5 Å.

^a = Site of clinically derived BMS-626529 resistance substitution.

^b = Site of clinically derived BMS-488043 resistance substitution.

^c = Site of laboratory-derived resistance substitution linked to reduced susceptibility to earlier AIs.

^d = W427 pocket.