Protein

Residue ID

Total Energy

7BTF [A]-Apigenin

Arg349, Asn 459, Asn 628

Glu350, Leu460, Met629,

Pro461, Pro 627, Pro677, Thr 319, Thr 462, Val315

-6.16, -11.238, -14.531, -3.700, -8.874, -7.920, -24.672, -6.545, -7.888, -0.59, -14.133, -5.316

7BTF [A]-Remdesivir

Arg457, Arg553, Arg624, Asp161, Asp164, Asp618, Asp623, Cys622, Glu167, Lys621, Lys798, Met794, Phe793, Pro620, Ser795, Tyr163, Tyr455, Tyr456

-0.426, -7.871, -5.099, -3.874, -5.583, -3.732, -2.287, -0.987, -17.82, -35.34, -7.865, -1.285, -9.027, -10.555, -6.130, -1.688, -3.016, -2.332

7BTF [A]-Remdesivir

Arg249, Arg349, Arg457, Asn459, Asn628, Cys395, Leu172, Leu247, Leu460, Lys676, Phe165,Pro169, Pro461, Pro677, Thr246, Thr319, Thr394, Thr456

-17.82, -7.958, -22.56, -1.765, -0.734, -2.833, -11.083, -2.889, -19.94, -0.865, -0.664, -5.398, -16.042, -14.734, -5.666, -0.488, -8.663, -4.583

4P16 [A]-Remdesivir

Gly73, Pro74, Ala175, Arg168, His171, Ile130, Leu169, Lys176, Lys205, Ser167, Thr172, Tyr155, Vl210

-1.519, -7.818, -7.800, -12.184, -15.552, -2.949, -0.422, -10.10, -1.940, -2.246, -10.443, -0.384, -1.496

4KR0 [C]-Remdesivir

Ala84, Ala100, Arg39, Asp82, Asp85, Asp167, Gln6, Gln37, Gln38, Gln166, Glu81, Glu105, Glu165, Gly101, Ile10, Ile83, Leu104, Leu106

165.522, -4.578, -4.646, 28.358, 64.80, -3.929, -6.014, -2.273, -1.378, -18.454, -4.169, -5.845, 141.375, 102.179, -2.116, 309.462, 2.941, -4.063

7BZ5 [H]-Remdesivir

Glu150, Gly42, Lys203, Pro41, Pro151, Pro169, Thr110, Thr112, Thr153, Val92, Val152

-9.988, -1.182, -0.778, -4.255, -17.11, -6.870, -3.545, -1.141, -6.121, -0.522, -5.430

6XBG [A]-Remdesivir

Arg4, Glu288, Gly2, Gly283, Ile281, Leu282, Leu286, Lys5, Phe3, Phe291, Ser284, Trp207

-18.026, -12.053, -0.391, -10.667, -0.605, -17.503, -5.025, -1.835, -10.641, -4.840, -5.863, -3,686

7BZ5[A]-NAG

Arg408, Tyr58, Asp1, Pro95, Pro96, Tyr94

-2.259, -1.1250, -7.4581, -14.1718, -3.643, -21.3878, -21.3878

4KRO [A]-NAG

Arg405, Asn314, Gly343, Ile318, Ser342, Thr378, Arg113, Asp116, Leu115

-7.3064, -1.1920, -3.6617, -5.498, -18.6687, -7.440, -3.444, -3.567, -9.807

6XBG [A]-GOL

Glu288, Glu290, Lys5, Lys137, Arg4

-1.639, -7.328, -4.137, -6.522, -7.034

6XBG[A]-UAW246

Arg4, Glu288, Glu290, Gly138, Gly283, Leu282, Lys5, Lys137, Phe3, Phe291, Ser284,

-6.587, -11.929, -1.468, -2.386, -9.412, -8.611, -18.6314, -12.3611, -6.096, -4.667, -5.778, -4.182

6XBG[A]-Apigenin

Arg4, Gly2, Leu282, Lys5, Phe3, Glu288,Glu290, Gly138, Gly170, His172, Lys5, Lys137, Ser139, Val171

-27.189, -4.039, -1.102, -0.476, -9.587, -5.574, -6.248, -3.287, -1.226, -0.622, -7.869, -18.686, -1.053, -0.869

7BZ5[H]-Narcissoside

Ala40, Asp61, Glu46, Glu88, Gly44, Leu45, Lys43, Ser62, Asp1, Gln101, Pro95

-0.443, -1.523, -1.086, -5.267, -4.937, -0.404, -8.883, -0.617, -9.292, -0.438, -2.847

4P16[A]- Narcissoside

Asn36, Cys32, Gln49, Gly37, Ile40, Leu7, Phe15, Phe34, Phe35, Thr9, Tyr26, Val6, Val8, Val10, Val33

-9.793, -2.385, -4.887, -3.759, -2.427, -14.629, -13.588, -27.024, -33.857, -6.516, -4.357, -5.370, -0.358, -6.529, -7.438

4KR0[A]-Narcissoside

Ala289, Arg310, Cys305, Cys309, Glu293, Glu306, Gly307, Pro308, Ser291, Tyr292, Arg107, Asp104, Ser103, Ser106, Tyr105

-0.850, -20.761, -11.974, -11.2804, -1.1445, -6.076, -2.854, -2.0381, -3.954, -31.671, -0.620, -7.578, -3.416, -8.022, -8.289

6XBG[A]- Narcissoside

Arg4, Asn214, Glu288, Glu290, Gly2, Gly283, Leu282, Lys5, Phe3, Phe291, Ser284, Trp207

-15.867, -0.303, -11.448, -0.787, -2.734, -6.785, -18.0015, -9.549, -21.644, -5.487, -4.1600, -3.00032

7BZ5[H]-Reference

Ala60, Asp61, Lys64, Tyr59, Asp1, Pro95, Pro96, Tyr94

-0.534, -12.628, -3.117, -0.570, -9.104, -21.461, 2.508, -9.782

4P16[A]_1-Apigenin

Ala175, Ala177, Cys208, His171, Leu174, Leu204, Lys176, Lys205, Thr172, Val129

-13.194, -3.059, -0.9634, -4.0397, -6.035, -1.925, -1.449, -12.119, -0.3265, -0.3395

4KR0[A]_1-Apigenin

Ala175, Arg168, Asp165, His171, Ser167, Thr172, Val210

-0.362, -22.275, -7.392, -20.892, -5.803, -1.638, -4.464