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. 2024 Mar 18;14(3):361. doi: 10.3390/biom14030361

Table 5.

The interactions between ligands with the best scores and amino acid residues of biotargets.

LOX-5
(6NCF)
Luteolin-
3,7-diglucoside
a: Thr104, His130, Leu163, Glu134, Pro164;
b: Thr137, Val107(3);
c: Arg101(Pi-Cation).
Rutin a: Arg68, Arg101, Glu134, His130, Thr137;
b: Lys133, Val107(3).
3,5-Dicaffeoylquinic acid a: Arg68, Arg101, Val110, His130, Asp166, Glu108;
b: His130, Leu66, Val107.
COX-1 Luteolin a: Ser530(2), TYR385;
b: Ala527(4), Gly526(2), Val349(2), Leu531.
Isorhamnetin a: Ser530(2), Met522, Ala527;
b: Gly526(2), Ala527(4), Val349(2), Leu531.
Chlorogenic acid a: Tyr385, Ser530, Tyr385, Met522;
b: Val349, Leu359, Ala527, Leu531.
COX-2 Isorhamnetin a: Tyr341, Ser516, Ser339, Tyr371; Leu338(2);
b: Val509, Val335.
Luteolin a: Tyr341, Ser516, Ile503, Phe504, Tyr371;
b: Leu338, Val509(2), Leu338, Val335.
4,5-Dicaffeoylquinic acid a: Arg106, Tyr371, Gly512
b: Val509(3), Tyr341, Val102, Leu345, Ala502.
NMDA
4,5-Dicaffeoylquinic acid a: Asn616(2), Asn614, Leu611, Asn616;
b: Val644, Val639, Leu642, Met641, Ala645.
Luteolin a: Phe613, Leu611(2), Asn615(2);
b: Val644(2), Val639, Leu642.