Table II.

RosettaLigand Energy Scores and X-Scores for Rigid Bound, Rigid Unbound, and Flexible BP-Dock Docking for Unbound Structures

				RosettaLigand score(kcal/mol)			X-Score (kcal/mol)
		PDB code		rigid		BP-Dock	rigid		BP-Dock
protein	peptide/ligand	bound (holo)	unbound (apo)	bound (holo)	unbound (apo)	unbound (apo)	bound (holo)	unbound (apo)	unbound (apo)
PSD-95	KQTSV	1BE9	1BFE	–230.78	–166.29	–273	–7.27	–7.38	–7.32
GRIP	ATVRTYSC	1N7F	1N7E	–241.76	–218.37	–229.36	–8.14	–7.74	–7.82
syntenin	DSVF	1OBX	1NTE	–208.24	–215.09	–205.67	–7.29	–6.95	–7.16
syntenin	NEFYA	1OBY	1NTE	–225.2	–221.41	–211.88	–7.99	–7.5	–7.85
syntenin	FFEEL	NA	1NTE	–179.21	–121.47	–183.71	–6.83	–6.24	–7.02
SH3 domain of GRB2	RHYRPLPPLP	1IO6	1GFD	–126.24	–131.36	–146.09	–8.12	–7.4	–7.48
SH3 domain of GRB2	VPPPVPPRRR	NA	1GFD	–119.31	–99.82	–127.97	–7.98	–7.01	–7.37
cyclophilin A	AP	2CYH	2CPL	–474.43	–476.3	–479.82	–6.65	–6.21	–6.52
cyclophilin A	HAGPIA	1AWQ	2CPL	–479.63	–493.49	–497.5	–7.86	–7.1	–7.16
methyltransferase	NWETF	1BC5	1AF7	–598.01	–642.08	–781.48	–9.12	–8.39	–8.65
aldose reductase	TOL4	2FZB	2ACR	–782.2	–721.69	–876.52	–8.73	–8.04	–8.96
aldose reductase	IDD552	1T40	2ACR	–799.57	–786.34	–873.39	–8.96	–5.95	–8.78
carboxypeptidase	HFA	2CTC	1M4L	–890.48	–883.57	–972.95	–7.17	–6.96	–7.29
carboxypeptidase	FVF	7CPA	1M4L	–729.44	–882.88	–974.06	–10.18	–8.86	–9.79
TIM	2PG	4TIM	3TIM	–1170.66	–871.05	–1454.37	–6.46	–6.02	–6.09
TIM	G3P	6TIM	3TIM	–1070.71	–871.29	–1457.93	–6.34	–5.76	–6.01
ABP	NLA	1LRH	1LR5	–382.41	–372.43	–402.68	–8.09	–8.19	–8.24
acetylcholinesterase	huperzine A	1GPK	1EA5	–1564.29	–1546.05	–1651.73	–8.72	–8.55	–8.76
adenosine deaminase	FR233624	1UML	1VFL	–846.1	–943.34	–1098.53	–9.73	–9.93	–9.89
quinone reductase 2	resveratrol	1SG0	1QR2	–1415.7	–1310.89	–1338.84	–11.55	–11.22	–11.67