Table 3.

Inhibition data for the 28 ligands extracted from solved crystal structures binding to factor Xa and our predicted activity differences from the trained 3-parameter and 5-parameter displaced-solvent functionals. Each ligand was designated “(pdb id):(ligand residue name)”.

Ligand	ΔGexp (kcal/mol)	ΔG3p (kcal/mol)	ΔG5p (kcal/mol)	ΔGab initio (kcal/mol)
2BOK:784	−9.39	−6.12	−7.24	0.00
2J2U:GSQ	−9.61	−7.26	−8.60	3.34
2BQ7:IID	−9.62	−7.78	−8.77	3.00
1G2L:T87	−9.88	−6.86	−8.93	−0.03
2J34:GS5	−10.00	−6.73	−7.80	1.57
1G2M:R11	−10.09	−6.54	−8.42	0.29
1KYE:RUP	−10.37	−7.47	−8.88	−0.03
1F0R:815	−10.45	−6.26	−7.53	−6.91
1F0S:PR2	−10.57	−6.39	−7.77	−5.85
2BMG:I1H	−10.57	−8.49	−9.34	5.49
1NFU:RRP	−10.57	−6.98	−8.50	−2.21
2J38:GS6	−10.67	−6.94	−8.06	2.15
1LQD:CMI	−10.98	−8.22	−9.30	4.31
2CJI:GSK	−11.22	−7.48	−8.52	1.76
2BQW:IIE	−11.63	−8.07	−9.16	8.42
1NFX:RDR	−11.63	−7.58	−8.97	0.69
2BOH:IIA	−11.63	−8.61	−9.72	4.98
1NFY:RTR	−12.12	−7.47	−8.89	1.01
1NFW:RRR	−12.22	−7.21	−8.46	0.48
1MQ5:XLC	−12.28	−8.53	−9.58	3.77
2J4I:GSJ	−12.28	−7.98	−9.33	2.01
1EZQ:RPR	−12.34	−8.41	−9.91	−1.99
1KSN:FXV	−12.82	−8.10	−9.39	−2.59
1Z6E:IK8	−13.26	−9.90	−11.55	5.22
2FZZ:4QC	−13.29	−9.93	−11.33	4.94
1FJS:Z34	−13.59	−7.04	−8.75	−0.05
2G00:5QC	−14.36	−9.98	−11.44	4.88
1MQ6:XLD	−15.22	−8.66	−9.75	6.74