Supplementary Data. Figure S1: EIMS spectrum for (E)-1-(3-(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl)butan-1-one (3d) 6'' 7'' 3' 2' 1' 6

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Transkript:

Supplementary Data H 9'' ' 1' 1 ' ' '' 7'' 8'' 10'' H H Figure S1: EIMS spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)-,,-trihydroxyphenyl)butan-1-one (d)

H 9'' ' 1' 1 ' ' '' 7'' 8'' 10'' H H Figure S: 1 H NMR spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)-,,-trihydroxyphenyl)butan-1-one (d)

H 9'' ' 1' 1 ' ' '' 7'' 8'' 10'' H H Figure S: 1 C NMR spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)-,,-trihydroxyphenyl)butan-1-one (d)

H 1' 1 ' ' H H Figure S: EIMS spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)ethanone (a)

H 1' 1 ' ' H H Figure S: 1 H NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)ethanone (a)

H 1' 1 ' ' H H Figure S: 1 C NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)ethanone (a)

H 1' 1 ' ' ' H H Figure S7: EIMS spectrum for -methyl-1-(,,-trihydroxy--(-methylbut--enyl)phenyl)propan-1-one (b)

H 1' 1 ' ' ' H H Figure S8: 1 H NMR spectrum for -methyl-1-(,,-trihydroxy--(-methylbut--enyl)phenyl)propan-1-one (b)

H 1' 1 ' ' ' H H Figure S9: 1 C NMR spectrum for -methyl-1-(,,-trihydroxy--(-methylbut--enyl)phenyl)propan-1-one (b)

H 1' 1 ' ' H H Figure S10: EIMS spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)propan-1-one (c)

H 1' 1 ' ' H H Figure S11: 1 H NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)propan-1-one (c)

H 1' 1 ' ' H H Figure S1: 1 C NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)propan-1-one (c)

H ' 1' 1 ' ' H H Figure S1: EIMS spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)butan-1-one (d)

H ' 1' 1 ' ' H H Figure S1: 1 H NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)butan -1-one (d)

H ' 1' 1 ' ' H H Figure S1: 1 C NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)butan -1-one (d)

H ' ' 1' 1 ' ' H H Figure S1: EIMS spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)pentan-1-one (e)

H ' ' 1' 1 ' ' H H Figure S17: 1 H NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)pentan-1-one (e)

H ' ' 1' 1 ' ' H H Figure S18: 1 C NMR spectrum for 1-(,,-trihydroxy--(-methylbut--enyl)phenyl)pentan-1-one (e)

H ' 1' 1 ' ' ' ' 7' H H Figure S19: EIMS spectrum for Cyclohexyl-(,,-trihydroxy--(-methylbut--enyl)phenyl)methanone (f)

H ' 1' 1 ' ' ' ' 7' H H Figure S0: 1 H NMR spectrum for Cyclohexyl-(,,-trihydroxy--(-methylbut--enyl)phenyl)methanone (f)

H ' 1' 1 ' ' ' ' 7' H H Figure S1: 1 C NMR spectrum for Cyclohexyl-(,,-trihydroxy--(-methylbut--enyl)phenyl)methanone (f)

H ' ' ' 1' 1 ' ' 7' 8' 9' H H Figure S: EIMS spectrum for (E)--phenyl-1-(,,-trihydroxy--(-methylbut--enyl)phenyl)prop--en-1-one (g)

H ' ' ' 1' 1 ' ' 7' 8' 9' H H Figure S: 1 H NMR spectrum for (E)--phenyl-1-(,,-trihydroxy--(-methylbut--enyl)phenyl)prop--en-1-one (g)

H ' ' ' 1' 1 ' ' 7' 8' 9' H H Figure S: 1 C NMR spectrum for (E)--phenyl-1-(,,-trihydroxy--(-methylbut--enyl)phenyl)prop--en-1-one (g)

H 9'' 1' 1 ' '' 8'' ' 7'' 10'' HC '' CH ' Figure S8: EIMS spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)--hydroxy-,-dimethoxyphenyl)ethanone (a)

H 9'' 1' 1 ' '' 8'' ' 7'' 10'' HC '' CH ' Figure S9: 1 H NMR spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)--hydroxy-,-dimethoxyphenyl)ethanone (a)

H 9'' 1' 1 ' '' 8'' ' 7'' 10'' HC '' CH ' Figure S0: 1 C NMR spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)--hydroxy-,-dimethoxyphenyl)ethanone (a)

H 9'' ' 1' 1 ' '' 8'' ' ' 7'' 10'' HC '' CH ' Figure S: EIMS spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)--hydroxy-,-dimethoxyphenyl)pentan-1-one (e)

H 9'' ' 1' 1 ' '' 8'' ' ' 7'' 10'' HC '' CH ' Figure S: 1 H NMR spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)--hydroxy-,-dimethoxyphenyl)pentan-1-one (e)

H 9'' ' 1' 1 ' '' 8'' ' ' 7'' 10'' HC '' CH ' Figure S7: 1 C NMR spectrum for (E)-1-(-(,7-dimethylocta-,-dienyl)--hydroxy-,-dimethoxyphenyl)pentan-1-one (e)

H 1' 1 ' ' HC '' CH ' Figure S: EIMS spectrum for 1-(-hydroxy-,-dimethoxy--(-methylbut--enyl)phenyl)ethanone (a)

H 1' 1 ' ' HC '' CH ' Figure S: 1 H NMR spectrum for 1-(-hydroxy-,-dimethoxy--(-methylbut--enyl)phenyl)ethanone (a)

H 1' 1 ' ' HC '' CH ' Figure S: 1 C NMR spectrum for 1-(-hydroxy-,-dimethoxy--(-methylbut--enyl)phenyl)ethanone (a)

H ' 1' 1 ' ' ' HC '' CH ' Figure S1: EIMS spectrum for 1-(-hydroxy-,-dimethoxy--(-methylbut--enyl)phenyl)pentan-1-one (e)

H ' 1' 1 ' ' ' HC '' CH ' Figure S: 1 H NMR spectrum for 1-(-hydroxy-,-dimethoxy--(-methylbut--enyl)phenyl)pentan-1-one (e)

H ' 1' 1 ' ' ' HC '' CH ' Figure S: 1 C NMR spectrum for 1-(-hydroxy-,-dimethoxy--(-methylbut--enyl)phenyl)pentan-1-one (e)

LX-1 1 MFSAGHKIKGTVVLMPKNELEVNPDGS-AVDNLNAFLGRSVSLQLISATKADAHG 1IK ----GHKIKGTVVLMRKNVLDVNSVTSVTLDTLTAFLGRSVSLQLISATKADANG LX-1 KGKVGKDTFLEGINTSLPTLGAGESAFNIHFEW-DGSMGIPGAFYIKNYMQVEFF 108 1IK KGKLGKATFLEGIITSLPTLGAGQSAFKINFEWDDGS-GIPGAFYIKNFMQTEFF 10 LX-1 109 LKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYRE 1 1IK 10 LVSLTLEDIPNHGSIHFVCNSWIYNAKLFKSDRIFFANQTYLPSETPAPLVKYRE 10 LX-1 1 EELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRG 18 1IK 11 EELHNLRGDGTGERKEWERIYDYDVYNDLGDPDKGENHARPVLGGNDTFPYPRRG 1 LX-1 19 RTGRGPTVTDPNTE-KQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFES 7 1IK 1 RTGRKPTRKDPNSESRSNDV-YLPRDEAFGHLKSSDFLTYGLKSVSQNVLPLLQS 9 LX-1 7 AFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKF 7 1IK 70 AFDLNFTPREFDSFDEVHGLYSGGIKLPTDIISKISPLPVLKEIFRTDGEQALKF LX-1 8 PQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSK 8 1IK 80 PPPKVIQVSKSAWMTDEEFAREMLAGVNPNLIRCLKDFPPRSKLDSQVYGDHTSQ 79 LX-1 8 ITADSLD--LDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTIL 1IK 80 ITKEHLEPNLEGLTVDEAIQNKRLFLLDHHDPIMPYLRRIN-ATSTKAYATRTIL LX-1 FLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVND 90 1IK FLKNDGTLRPLAIELSLPHPQGDQSGAFSQVFLPADEGVESSIWLLAKAYVVVND 88 LX-1 91 SCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQS 1IK 89 SCYHQLVSHWLNTHAVVEPFIIATNRHLSVVHPIYKLLHPHYRDTMNINGLARLS * * LX-1 LINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHG 00 1IK LVNDGGVIEQTFLWGRYSVEMSAVVYKDWVFTDQALPADLIKRGMAIEDPSCPHG 98 LX-1 01 VRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEK 1IK 99 IRLVIEDYPYTVDGLEIWDAIKTWVHEYVFLYYKSDDTLREDPELQACWKELVEV LX-1 GHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTA 710 1IK GHGDKKNEPWWPKMQTREELVEACAIIIWTASALHAAVNFGQYPYGGLILNRPTL 708 * * LX-1 711 SRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLG 7 1IK 709 SRRFMPEKGSAEYEELRKNPQKAYLKTITPKFQTLIDLSVIEILSRHASDEVYLG 7 LX-1 7 QRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLL 80 1IK 7 ERDNPNWTSDTRALEAFKRFGNKLAQIENKLSERNNDEKLR-NRCGPVQMPYTLL 817 LX-1 81 YPSSEEGLTFRGIPNSISI 89 1IK 818 LPSSKEGLTFRGIPNSIS- 8 Figure S7: Alignment of soybean LX- (1IK) and soybean LX-1 sequences showing 7.1 % identities. Essential sites for iron binding are denoted by asterisk (*) and amino acids at the binding site are shown in red colour.

Figure S8: Ramachandran Plot of LX-1 model produced by PRCHECK after homology modeling. [A, B,L] most favoured region; [a,b,l,p] additional allowed regions; [~a,~b,~l,~p] generously allowed regions; milky coloured areas are disallowed regions. Figure S9: Total RMSD evolution along the simulation time of a protein-ligand complex of compound e.

Figure S0: Total RMSD evolution along the simulation time of a protein-ligand complex of compound e

Figure S1: Total RMSD evolution along the simulation time of a protein-ligand complex of thga (a).

ns ns 7 ns 8 ns 9 ns 10 ns Figure S: The D representation of the MD simulation result of compound e (snapshots taken during -10ns)

ns ns 7 ns 8 ns 9 ns 10 ns Figure S: The D representation of the MD simulation result of compound e (snapshots taken during -10ns)

ns ns 7 ns 8 ns 9 ns 10 ns Figure S: The D representation of the MD simulation result of compound e (snapshots taken during -10ns)

ns ns 7 ns 8 ns 9 ns 10 ns Figure S: The D representation of the MD simulation result of compound e (snapshots taken during -10ns)

ns ns 7 ns 8 ns 9 ns 10 ns Figure S: The D representation of the MD simulation result of thga (a) (snapshots taken during -10ns)

ns ns 7 ns 8 ns 9 ns 10 ns Figure S7: The D representation of the MD simulation result of thga (a) (snapshots taken during -10ns)

Table 1 Residue-based decomposition of the interaction energies (kcal/mol) for molecular mechanic ( E MM ), polar solvation ( G PB ), non-polar solvation ( G SA ) and free binding energy ( G bind ) between the most active compound e and the residues in the binding pocket of soybean LX-1 model. Residue Number E MM G PB G SA G bind Ser91 -. (0.1). (0.17) -0.1 (0.0) -1. (0.1) His9 -.7 (0.19).78 (0.) -0.1 (0.0) -0.9 (0.) Gln9-1.8 (0.) 1.89 (0.9) -0.70 (0.0) -0.9 (0.8) His99 -.1 (0.1) 8.08 (0.) -0. (0.0).9 (0.9) Trp00 -.89 (0.11) 0.8 (0.0) -0.1 (0.01) -. (0.11) His0-1.70 (0.09) 1.79 (0.10) -0.09 (0.01) 0.00 (0.1) Ile8-0.9 (0.0) -0.7 (0.0) -0.0 (0.01) -1.0 (0.0) Leu1-0. (0.01) -0.0 (0.01) 0.00 (0.00) -0.1 (0.0) Leu -.9 (0.1) 1.1 (0.08) -0.9 (0.0) -.0 (0.1) Ile7 -.9 (0.1) 1.01 (0.08) -0. (0.0) -.7 (0.1) Ile -.0 (0.07) 0.7 (0.0) -0.1 (0.01) -1.9 (0.09) Phe7-8.18 (0.17) 1.9 (0.07) -0.90 (0.0) -7.1 (0.18) Gln97-11.77 (0.) 1.7 (0.) -1.0 (0.0) 1.7 (0.1) Tyr700 -.00 (0.07) 1. (0.11) -0.0 (0.01) -0.8 (0.07) Arg707 0.8 (0.08) 9.91 (0.8) -0.9 (0.01) 10.10 (0.7) Ser77 -. (0.19).1 (0.1) -0.7 (0.0) 0.0 (0.19) Ile71 -.9 (0.1) 0. (0.07) -0. (0.0) -.1 (0.1) Leu7 -.8 (0.11) 0.9 (0.0) -0.7 (0.0) -.8 (0.1) Ile89 0. (0.01) -1. (0.0) 0.00 (0.00) -1.07 (0.0)

Table Residue-based decomposition of the interaction energies (kcal/mol) for molecular mechanic ( E MM ), polar solvation ( G PB ), non-polar solvation ( G SA ) and free binding energy ( G bind ) between compound e and the residues in the binding pocket of soybean LX-1 model. Residue Number E MM G PB G SA G bind Glu9-9.0 (0.1) 0.18 (0.) -1.11 (0.0) 9. (0.0) His99 -.0 (0.11) 10.9 (0.7) -0. (0.01). (0.) Trp00 -.11 (0.08) 1. (0.08) -0.0 (0.01) -1.98 (0.07) His0-1.78 (0.0).0 (0.1) -0.0 (0.0) 1.70 (0.10) Ile8-1.70 (0.0) -0. (0.0) -0.1 (0.01) -.09 (0.07) Ala -1.88 (0.07) -0.0 (0.0) -0.1 (0.0) -.11 (0.09) Leu -7. (0.1).0 (0.10) -0.7 (0.0) -.1 (0.17) Ile7 -. (0.1) 0.80 (0.0) -0. (0.0) -.18 (0.11) Ile -. (0.11) 0.0 (0.0) -0. (0.01) -.9 (0.11) Phe7 -. (0.1).89 (0.08) -0. (0.0) -.0 (0.1) Gln97 -.97 (0.1) 9.00 (0.7) -0. (0.0).1 (0.) Ile70-0.1 (0.01) 0.01 (0.01) 0.00 (0.00) -0.1 (0.01) Arg707-0.9 (0.08).9 (0.7) -0.0 (0.0). (0.) Ser77 -.0 (0.1). (0.0) -0.0 (0.0) -0.07 (0.1) Leu78-0.1 (0.0) -0.0 (0.0) -0.01 (0.00) -0.7 (0.0)

Table Residue-based decomposition of the interaction energies (kcal/mol) for molecular Mechanic ( E MM ), polar solvation ( G PB ), non-polar solvation ( G SA ) and free binding energy ( G bind ) between thga (a) and the residues in the binding pocket of soybean LX-1 model. Residue Number E MM G PB G SA G bind Glu -1.8 (0.1) -.90 (0.1) -0.1 (0.01) -.90 (0.1) Thr9 -.9 (0.19) 7.7 (0.11) -0.1 (0.01) 0.1 (0.1) His99 -.1 (0.10) 7.8 (0.1) -0.8 (0.01) -.9 (0.18) Trp00 -.9 (0.10) 0.9 (0.0) -0.0 (0.01) -. (0.11) His0 -.7 (0.1).8 (0.1) -0.0 (0.01) -0.19 (0.1) Ile8 -.97 (0.19) -0. (0.07) -0. (0.01) -. (0.19) Ala -1.7 (0.1) 0.8 (0.09) -0. (0.01) -1.70 (0.1) Leu -8.1 (0.17) 1. (0.0) -0.87 (0.0) -7. (0.1) Ile7 -. (0.08) 1. (0.0) -0. (0.01) -1.1 (0.09) Ile -.99 (0.09) 0. (0.0) -0.0 (0.01) -.0 (0.09) Phe7 -.0 (0.07) 0.0 (0.0) -0.1 (0.01) -1.7 (0.07) Val70 -.09 (0.0) -0.11 (0.0) -0.10 (0.01) -.1 (0.07) Ile71-1.7 (0.0) -0.8 (0.0) -0. (0.01) -. (0.08) Leu7-8.8 (0.17) 0.90 (0.07) -1. (0.0) -8.71 (0.1)

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