| Compounds | Binding affininity (kcal/mol) | Residues involved in H-bond | Residues involved in other interactions (π-alkyl and alkyl) |
| Hupehemonoside | -10.7 | Asn210, Gln377, Val353 | Leu460, Ile84, Leu101 | Pyrrhoxanthinol | -10.4 | Arg81 | Ile84, Val101, Leu209, Val353, Phe548, Leu460, Ile461, Lue355 | Pseudojervine | -10.3 | Asn210, Arg81 | Leu209, Phe82, Phe548, Val353, Leu460 | Cyclogaleginoside A | -10.3 | Phe82 | Leu209, Phe548, Val353, Leu460, Trp87, Ile84, Phe82 | Cyclopyrroxanthin | -10.0 | Glu283 | Leu101, Leu424, Leu209, Phe548, Val353, Val35, His29, Ile84, Phe82, cys423 | Pyrrhoxathinol 5,8-furanoide | -9.6 | | Arg81, Phe82, Leu101, Leu424, Leu209, Phe548, Met284, His39, Val100, Val35, cys423, Val353, Val57, Ile84 | 3-Didehydro-5-dehydroxyhydratoperidinin | -9.1 | | Leu101, Leu424, Met284, Cys423, Ile84, Leu209, Val353 |
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