Table 2.

MM-GBSA binding free energies obtained for GAG in complex with VEGF₁₆₅^a.

GAG	ΔGGAG-VEGF165twisted (kcal/mol)	ΔGGAG-VEGF165straight (kcal/mol)
HA dp4	−24.9 ± 3.3	−16.7 ± 3.4
HA dp6	−13.4 ± 6.1	−38.8 ± 5.8
sHA1 dp4	−61.5 ± 6.3	−55.5 ± 5.8
sHA1 dp6 (sulfated at C4)	−35.8 ± 4.5	−59.2 ± 7.4
sHA1 dp6 (sulfated at C6)	−66.8 ± 8.3	−55.3 ± 9.5
sHA2Δ6s dp4	−50.0 ± 10.6	−60.7 ± 10.3
sHA3 dp6 (sulfated at C4,C6,C3′)	−72.9 ± 12.7	−106.7 ± 10.8
CS4 dp6 (sulfated at C4)	−34.0 ± 4.8	−65.2 ± 8.8
CS6 dp6 (sulfated at C6)	−46.4 ± 7.3	−52.6 ± 8.0
sCS3 dp6 (sulfated at C4,C6,C3′)	−67.6 ± 9.9	−108.6 ± 9.5
psHA dp4	−82.0 ± 9.0	−153.7 ± 9.5
psHA dp6	−111.3 ± 7.6	−121.9 ± 11.3

^aShown for the energetically most favored binding modes.