Protease | Ligand | Binding Energy (kcal/mol) | H-Bond | lipophilic |
---|---|---|---|---|
Tyrosinase | 1,8-bis(p-hydroxybenzyl)-4-methoxyphenanthrene-2,7-diol | −10.2 | – | Lys233, Leu229, Arg114, Glu451, Arg230, Pro115, Gly107, Pro445, Met452, Tyr226, Ser106, Asn459 |
blestrin D | −10.0 | Arg114, Glu451 | Pro446, Pro445, Ser106, Gly107, Cys113, Lys233, Arg230, Pro115, Tyr226, Leu229, Met452 | |
2,7-dihydroxy-1,6-bis(p-hydroxybenzyl)-4-methoxy-9,10dihydrophenanthrene | −9.7 | Glu232, Gln236, Lys223, Cys113, Glu451, Ser106, | Leu229, Ile128, Pro115, Tyr226, Val447, Gly107, Thr112 | |
Adenylate cyclase | blestrin D | −12.1 | Val167 | Leu166, Lys95, Phe45, Ala97, Asn412, Arg416, Ala415, Val172, Phe336, Phe338, Arg176, Leu102, Met337 |
blestrin B | −11.9 | Met337, Val167 | Met419, Phe338, Phe45, Lys95, Leu166, Phe165, Phe336, Leu102, Ala97, Phe296, Ala415, Arg416 | |
3,3′,5-trimethoxybibenzyl | −11.6 | Asp47, Asn180 | Ala100, Leu345, Ala97, Phe336, Phe296, Met419, Ala415, Met418, Lys95, Leu166, Val335, Phe165, Leu102, Phe45, Phe338, Arg176, Gln179 |