Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity

BMC Structural Biology

Table 6 Residue descriptors for the Best QSAR Results based on full binding groove.

Total + Electrostatic + VDW	GFA	Peptide Pos.	P1	P3	P7	P9	P9	P2	P9	P1	P2	P5	P5	P5	P6	P6	P7	P9
		MHC Residue No.	63	5	141	14	48	39	115	51	69	130	133	144	75	148	140	115
		MHC Residue	Glu	Met	Gln	Arg	Arg	Asp	Gln	Trp	Ala	Leu	Trp	Lys	Val	Ala	Ala	Gln
	G/PLS	Peptide Pos.	P1	P4	P5	P6	P8	P8	P9	P9	P1	P3	P2	P3	P4	P7	P7
		MHC Residue No.	171	164	157	66	19	72	77	123	171	156	99	66	66	73	155
		MHC Residue	Tyr	Cys	Arg	Lys	Glu	Gln	Asp	Tyr	Tyr	Leu	Tyr	Lys	Lys	Thr	Gln
Electrostatic + VDW	GFA	Peptide Pos.	P1	P5	P7	P8	P8	P9	P9	P9	P2	P2	P2	P4	P4	P5	P7	P9	P9	P9
		MHC Residue No.	10	35	21	99	117	95	126	153	60	73	160	45	99	130	23	8	117	134
		MHC Residue	Thr	Arg	Arg	Tyr	Ala	Val	Leu	Ala	Trp	Thr	Leu	Met	Tyr	Leu	Ile	Phe	Ala	Thr
	G/PLS	Peptide Pos.	P1	P1	P7	P9	P2	P2	P2	P4	P5	P5	P5	P6	P7	P9
		MHC Residue No.	43	115	22	159	24	68	167	163	116	156	158	152	143	93
		MHC Residue	Gln	Gln	Phe	Tyr	Ala	Lys	Trp	Thr	Tyr	Leu	Ala	Val	Thr	His
Total	GFA	Peptide Pos.	P1	P1	P1	P2	P2	P2	P2	P3	P3	P3	P3	P5	P5	P6	P6	P9	P9
		MHC Residue No.	25	61	156	33	64	68	163	5	34	162	168	152	156	115	152	77	143
		MHC Residue	Val	Asp	Leu	Phe	Thr	Lys	Thr	Met	Val	Gly	Leu	Val	Leu	Gln	Val	Asp	Thr
	G/PLS	Peptide Pos.	P1	P2	P2	P2	P3	P3	P3	P5	P6	P7	P9	P9	P9	P9
		MHC Residue No.	25	33	62	119	5	74	98	156	152	143	14	74	77	83
		MHC Residue	Val	Phe	Gly	Asp	Met	His	Met	Leu	Val	Thr	Arg	His	Asp	Gly

ISSN: 1472-6807