Table 5.

Shape complementarity (S_c) of TCR–pMHC class I complexes in the presence and absence of interfacial water molecules

TCR–pMHC class I complexa	PDB	Sc, with waters	Sc, without waters	ΔSc	Number of interfacial watersb	Reference
F50–GIL–HLA-A2	5TEZ	0.65	0.65	0.00	4 (0 MHC; 4 peptide)	This paper
JM22–GIL–HLA-A2	1OGA	0.77	0.64	0.13	10 (5 MHC; 5 peptide)	Ref. 23
F6–GIL–HLA-A2	5EUO	0.61	0.54	0.07	8 (4 MHC; 4 peptide)	Ref. 14
LS01–GIL–HLA-A2	5ISZ	0.74	0.71	0.03	11 (6 MHC; 5 peptide)	Ref. 24
LS10–GIL–HLA-A2	5JHD	0.68	0.66	0.02	2 (2 MHC; 2 peptide)	Ref. 24
B7–Tax–HLA-A2	1BD2	0.64	0.64	0.00	3 (3 MHC; 0 peptide)	Ref. 35
AHIII–p1049–HLA-A2	1LP9	0.74	0.71	0.03	8 (6 MHC; 3 peptide)	Ref. 49
LC13–EBV–HLA-A8	1MI5	0.67	0.61	0.06	6 (4 MHC; 3 peptide)	Ref. 50
1G4–ESO 9V–HLA-A2	2BNQ	0.78	0.75	0.03	9 (5 MHC; 4 peptide)	Ref. 51
1G4–ESO 9C–HLA-A2	2BNR	0.75	0.75	0.00	7 (5 MHC; 2 peptide)	Ref. 51
2C–QL9–H-2Ld	2E7L	0.67	0.64	0.03	2 (1 MHC; 1 peptide)	Ref. 52
AGA1–KF11–HLA-B57	2YPL	0.77	0.81	−0.04	3 (3 MHC; 0 peptide)	Ref. 48
H27–14–Nef–HLA-A24	3VXR	0.76	0.75	0.01	7 (5 MHC; 3 peptide)	Ref. 28
C25–NLV–HLA-A2	5D2N	0.70	0.70	0.00	8 (6 MHC; 2 peptide)	Ref. 34

^a Only TCR–pMHC class I structures of at 2.5 Å resolution or better were considered in this analysis.

^b The first value is the total number of water molecules in the corresponding TCR–pMHC interface. In parentheses are the numbers of waters bridging TCR and MHC or TCR and peptide in each complex. These numbers may in some cases add up to more than the total number of interfacial waters because a single water molecule can sometimes bridge TCR to both MHC and peptide.