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. 2022 Aug 12;12(35):22650–22661. doi: 10.1039/d2ra04228b

H-bond forming residues, π–π stacking interaction, and interacting residues along with their bond distances in the binding of bioactive compounds of black rice bran with α-glucosidase enzyme.

Compound H-bond π–π interactions Amino acid residues involved in interaction
Residues Bond distance (Å) Residues Bond distance (Å)
COG Glu411 2.04 Tyr158, Tyr72, Phe178 3.94, 4.19, 5.24 Leu246, asp242, phe178, leu219, tyr72, val216, asp215, arg213, arg446, hie351, asp352, gln353, gln279, glu277, phe303, thr306, arg315, tyr316, ile440, arg442, glu411, tyr158, phe159
Asp352 1.97
Gln279 1.73
Hie351 1.87
Asp215 1.82
FLS Glu277 1.77 Hip280 4.51 Phe303, glu277, gln279, hip280, asp307, thr310, ser311, pro312, leu313, phe314, arg315, hie112, val101, phe178, gln182, val109, arg213, asp215, val216, arg442, asp69, tyr72, phe159, glu411
Pro312 1.94
Hie122 2.22
Asp215 1.81
Asp215 1.79
Hie351 1.88
Asp69 1.85
Arg442 1.88
Glu411 2.56
Glu411 1.97
PCA Asp242 1.89 Ser240, asp242, pro312, leu313, phe314, arg315, lys156, tyr158, leu246, hip280
Asp242 1.93
Arg315 2.24
SYA Arg213 2.05 Phe303, tyr158, phe159, asp69, tyr72, gln182, phe178, hie112, val216, asp215, arg213, asp352, hie351, asn350, gln279, glu277
Hie315 2.34
SPA Gln279 1.93 Phe178, tyr158, phe159, arg213, val216, glu277, gln279, tyr347, asn350, asp352, gln353, phe303, arg442, glu411, tyr316, arg315
Tyr316 1.85
Arg315 1.90
pCmA Ser241 1.93 Leu177, ser240, asp242, lys156, ser157, tyr158, tyr316, arg315, phe314
Lys156 1.69
α-d-Gluco pyranose Hie112 2.31 Val109, hie112, asp69, tyr72, val216, asp215, arg213, phe303, hie351, asp352, glu277, arg446, phe159, arg442, phe178, gln182
Asp215 1.66
Arg213 1.97
Asp352 1.85
Asp352 1.86
Arg442 1.72
Asp69 1.80