| | Compound | Docking score (kcal/mol) | Number of H-bonds | Estimated inhibition constant, Ki (μM) | Amino acid residues forming H-bond with their length in Å | Hydrophobic interactions |
| | Alanine | −3.24 | 3 | 4220 | Asp138 (A) H-donor (2.57)
Asp138 (A) H-donor (2.69)
Asp138 (A) H-donor (2.88) | — | | Alpha-lactucerol | −9.66 | 2 | 0.083 | Thr111 (A) H-donor (3.21, 2.84) | Gln115, Val118,
Trp124, Asp138,
Ile316 | | Alpha-linolenic acid | −6.50 | 1 | 17.32 | Thr111 (A) H-acceptor (2.68) | Val230, Phe231,
Ile290, Ile294 | | Alpha-tocopherol | −10.84 | 1 | 0.011 | Lys227 (A) H-donor (2.63) | Gln115, Val118,
Trp124, Asp138,
Tyr139, Lys227,
Val230, Ile290,
His291, Ile294,
Ile316 | | Arginine | −5.20 | 6 | 154.21 | Met142 (A) H-donor (3.81)
Asp138 (A) H-donor (2.85, 2.66, 2.72)
Lys227 (A) H-donor (3.02)
His291 (A) H-donor (2.77) | Ile290, Ile294 | | Ascorbic acid | −4.61 | 4 | 416.13 | Asp138 (A) H-donor (2.86)
Asp138 (A) H-donor (2.74)
Ile316 (A) H-donor (2.77)
Ile316 (A) H-donor (3.01) | — | | Aspartic acid | −2.33 | 4 | 19480 | Asp138 (A) H-donor (2.72)
Asp138 (A) H-donor (2.68)
Asp138 (A) H-donor (2.83)
Asp138 (A) H-donor (2.96) | — | | Betaine | −2.77 | 1 | 9260 | Ile316 (A) H-donor (2.87) | — | | Caffeic acid | −5.33 | 4 | 123.69 | His291 (A) H-donor (2.79)
Asp138 (A) H-donor (2.81)
Asp138 (A) H-donor (2.88)
Asp138 (A) H-donor (3.39) | Val230, Ile290, Ile294 | | Campesterol | −11.24 | 1 | 0.005 | Lys227 (A) H-donor (2.58) | Gln115, Asp138,
Tyr139, Trp287,
Ile290, Ile294,
Ile316, Tyr320 | | Choline | −3.29 | 1 | 3900 | Ile316 (A) H-donor (2.78) | | | Delta-tocopherol | −11.29 | 2 | 0.005 | Lys227 (A) H-donor (2.88)
Phe231 (A) H-donor (3.91) | Tyr139, lys227,
Val230, Trp287,
Ile290, Ile294,
Tyr312, Ile316 | | Gamma-tocopherol | −11.72 | 1 | 0.002 | Lys227 (A) H-donor (3.24) | Val108, Asp138,
Val230, Ile290,
His291, Ile294,
Ile316, Tyr320 | | Glutamic acid | −3.27 | 4 | 4040 | Asp138 (A) H-donor (2.63, 2.70, 2.90)
His291 (A) H-donor (2.83) | Ile290, Ile294 | | Niacin | −3.76 | 1 | 1740 | His291 (A) H-donor (2.72) | Ile294 | | Pantothenic acid | −3.99 | 4 | 1200 | Asp138 (A) H-donor (2.77, 2.89, 2.77)
Ile316 (A) H-donor (2.77) | Val108, Trp287, Ile290, Ile294, Tyr320 | | Pyridoxine | −5.02 | 4 | 210.20 | Asp138 (A) H-donor (2.75, 2.62)
Ile316 (A) H-donor (2.84)
Thr111 (A) H-donor (3.96) | Val108 | | Riboflavin | −7.93 | 3 | 1.54 | Tyr312 (A) H-donor (2.77, 3.01)
Gln115 (A) H-acceptor (3.13) | Trp287, Ile316, Tyr320 | | Thiamine | −7.38 | 2 | 3.90 | Tyr320 (A) H-donor (2.87)
Asp138 (A) H-donor (2.79) | Val108, Thr111,
Asp138, Ile290 | | Gabapentin | −5.68 | 3 | 68.98 | Asp138 (A) H-donor (3.01, 2.54, 2.70) | Val230, Ile290, Ile294 | | Cocrystal ligand (JDC) | −10.18 | 1 | 0.017 | Asp138 (A) H-donor (2.71) | Val108, Gln115,
Trp124, Asp138, Trp287, Ile290,
Ile294, Ile316 |
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