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Ligand name | Hydrogen bonds (distance Å) | Hydrophobic interactions (distance Å) |
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Cynarin (before MD) | Gly162 (3.60); Asp161 (3.11) | Ile222 (5.28); Tyr223 (5.08) |
Cynarin (after MD) | Asp161 (3.59) | NA |
Rosmarinic acid | Leu218 (3.62); Thr227 (3.54,3.68); Pro215 (4.69); Leu197 (3.94, 4.50) | His201 (5.98) |
Chlorogenic acid | Thr227 (2.73, 3.21, 4.07); Leu218 (4.26, 3.39) | NA |
Caffeic acid 3-glucoside | Thr229 (3.87); Thr227 (4.59); Pro215 (4.80); Ala217 (3.56); Glu202 (4.56) | His201 (5.39); Val198 (5.03); Leu218 (5.90) |
Caffeic acid phenethyl ester | Thr227 (3.62, 2.77, 4.02) | Val198 (3.65); His201 (3.77); Leu164 (6.11); Ala220 (4.45) |
Phenethyl caffeate | Glu202 (4.66); Thr227 (4.75) | Ala220 (5.82); Val198 (4.35) |
Cinnamyl caffeate | Glu202 (4.63); Thr223 (4.47) | Val198(4.07); Phe232 (5.76); Leu218 (4.37) |
Benzyl caffeate | Glu202 (4.77); Thr227 (4.84) | Ala220 (6.08); Val198 (4.14) |
Oleandrin (Ctrl+) (before MD) | Tyr223 (4.23) | Ile222 (5.07); Leu164 (4.01, 4.7); Leu163 (3.83, 4.93, 5.79); His211 (6.78); His201 (6.02); His205 (5.28) |
Oleandrin (Ctrl+) (after MD) | Glu210 (3.8); Pro221 (4.35); Tyr223 (4.98) | His205 (6.15, 7.03); His201 (7.37); Tyr193 (4.95); Tyr223 (5.88) |
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