Table 1.

Per-residue MM/GBSA interaction energies^a for interactions of P-selectin with residues in PSGL-1 and GSnP-6

	PSGL-1	GSnP-6		PSGL-1	GSnP-6
Y/YC 605b	−1.4 ± 0.6	−1.3 ± 0.6	Neu5Ac	−2.7 ± 0.8	−2.6 ± 0.8
Y/YC 607b	−5.5 ± 0.7	−6.0 ± 0.6	Core-2 Gal	−4.2 ± 0.7	−4.2 ± 0.7
Y/YC 610b	−0.8 ± 0.4	−0.6 ± 0.3	GlcNAc	−3.3 ± 0.6	−3.2 ± 0.5
SO3– 605c	−1.9 ± 0.8	−2.3 ± 0.9	Fuc	−4.8 ± 1.3	−4.7 ± 1.3
SO3– 607c	−2.9 ± 0.9	−3.5 ± 0.8	GalNAc	−0.6 ± 0.3	−0.4 ± 0.2
SO3– 610c	−0.8 ± 0.6	−0.8 ± 0.4	Gal	0.1 ± 0.1	0.1 ± 0.1
Subtotal	−13.3 ± 1.7	−14.1 ± 1.5	Subtotal	−15.5 ± 1.8	−15.0 ± 1.8
	Amino Acids
K603e	N/A	1.3 ± 0.1	L613	−4.1 ± 1.1	−3.4 ± 1.2
E604	0.1 ± 0.2	−0.6 ± 0.1	P614	−1.9 ± 1.2	−1.3 ± 1.0
E606	−1.2 ± 0.4	−1.2 ± 0.3	E615	−0.9 ± 0.2	−0.9 ± 0.2
L608	−2.2 ± 1.2	−3.3 ± 0.8	T616d	−1.4 ± 0.3	−1.3 ± 0.4
D609	−1.8 ± 0.7	−1.9 ± 0.7	E617	−0.6 ± 0.3	−0.5 ± 0.3
D611	−0.7 ± 0.1	−0.7 ± 0.1	P618	−0.4 ± 0.1	−0.4 ± 0.2
F612	−1.2 ± 0.6	−0.9 ± 0.5
			Subtotal	−16.3 ± 2.3	−15.1 ± 2.1
		Total Interaction Energy		−45.1 ± 3.4	−44.6 ± 3.1

^aAll results are in kcal/mol. The entropy contributions are not included in these results.

^bContribution from tyrosine sulfate or tyrosine sulfonate not including the SO₃^– group.

^cSO₃^– is counted as a residue in the energy decomposition, instead of –O-SO₃^– or –CH₂^–SO₃^–.

^dGlycosylation site.

^eNumbering based on the crystal structure.