Table 4.
Interacting amino acids of the Human Maltase Gluco-amylase (2QMJ) with the ligands derived from Little Millet.
| Ligands | Hydrogen Bonds | Alkyl and Pi bonds | Attractive Charges | Unfavourable bonds |
|---|---|---|---|---|
| Actinobolin |
Conventional HB: 3; Arg471(1.98), Ser40(2.78), Thr196(2.98) |
Alkyl: 1; Val244(4.11) Pi-Alkyl: 1; Trp194(4.98) |
||
| Xanthosine |
Conventional HB: 2; Asp759(1.97), Glu760(2.69) Carbon HB: 3; Ala764(2.56), Gly731(2.62), Glu760(2.52) |
Pi-alkyl: 1; Lys765(4.78) | Unfavourable Donor-Donor: 1; Val699(1.96) | |
| Arbutin |
Conventional HB: 2; Arg647(2.78), Glu767(2.19) Carbon HB: 2; Asp649(2.56), Pro736(3.01) |
Pi-Pi T shaped: 1; Tyr636(4.97) Pi-Anion:1; Glu767(4.00) |
Unfavourable Donor-Donor: 1; Arg653(1.28) | |
| Sinapic acid |
Conventional HB: 5; Arg252(2.68), Arg10(2.82), Arg398(2.84), Ser289(3.07), Thr6(2.53) |
Attractive charge: 1; Arg520(4.49) |
Unfavourable Negative- Negative: 1; Asp402(5.26) |
|
| Caffeic acid |
Conventional HB: 1; Arg520(2.70) Carbon HB: 1; Asp777(2.88) |
Pi-Alkyl: 3; Ala285(3.43), Arg520(5.11) Pi-Cation: 1; Lys776(4.28) |
||
| Tyrosine |
Conventional HB: 2; Arg647(2.71), Glu767(1.97) Carbon HB: 1; Pro767(2.65) |
Pi-Pi T shaped: 1; Tyr636(4.94) Pi-Anion: 1; Glu767(4.05) |
Salt Bridge Attractive Charge: 4; Arg653(2.43), Arg653(1.87), Glu767(2.70), Glu767(2.52) Attractive Charge: 2; Arg647(4.10), Asp649(5.03) |
Unfavourable Donor-Donor: 1; Arg647(1.80) Unfavourable Acceptor-Acceptor: 1; Ile734() |
| Maltose |
Conventional HB: 6; Ile734(5.63), Arg647(6.41), Asp649(5.27), Glu658(5.02), Glu658(5.38), Tyr733(6.42) Carbon HB: 3; Glu767(3.18), Lys766(3.69) Lys765(5.40) |
Unfavourable Donor-Donor: 1; Arg653(6.34) | ||
| 4-Fluoro-3-[1‑hydroxy-2-(methylamino)ethyl] phenol |
Conventional HB: 3; Arg520(2.54), Arg520(2.34), Arg520(2.03), Carbon HB: 3; Ser521(2.95), Phe535(2.42), Phe535(2.77) |
Pi-Alkyl: 3; Ala285(4.32), Ala537(4.56), Pro287(5.21) Pi-Sulfur: 1; Met567(4.64) |
Unfavourable Positive-Positive: 1; Lys776(5.15) | |
| p-hydroxynorephedrine | Conventional HB: 1; Ile734(2.17), |
Alkyl: Pro676(4.00) Pi-Anion: 1; Glu767(3.85) Pi-Pi T shaped: 1; Tyr636(5.03) |
Unfavourable Donor-Donor: 1; Arg647(1.26) | |
| Cathine |
Conventional HB: 1; Arg520 (2.70) Carbon HB: 1; Asp777(2.88) |
Alkyl: 1; Ala285(3.73) Pi-Alkyl: 3; Arg520 (5.10), Ala285(3.43) Lys776(4.69) Pi-Cation: 1; Lys776(4.22) |
||
| L-Histidine |
Conventional HB: 4; Asn543(4.13), His183(6.20), Trp552(4.46), Asp549(2.98) Carbon HB: 1; Ser553(4.17) |
Pi-alkyl: 1; Leu540(5.60) Pi-sigma:1; Val184(3.85) |
Attractive charge: 1; Asp549(3.75) |
Unfavorable Negative-Negative: 1; Asp549(5.98) |
| Gluconic acid |
Conventional HB: 3; Gln92(2.33), Phe119(2.02), Gln117(2.45) Carbon HB: 1; His98(2.83), Asp261(2.61) |
Pi-Anion: 1; His98(3.41) |
||
| L-Tryptophan | Conventional HB: 1; Arg653(2.27) |
Pi-Alkyl: 2; Pro676(4.43), Pro676(4.86) Pi-Anion: 1; Glu767(3.50) |
Attractive charge: 2; Arg647(2.96), Arg653(4.88) Salt- Bridge Attractive charge: 1; Glu658(3.01) |
|
| L-phenylephrine | Conventional HB: 4; Arg526(2.39), Asp542(2.16), Asp542(2.65), His600(2.36), | Pi-Anion: 1; Asp443(3.84) | ||
| Synephrine |
Conventional HB: 3; Glu767(2.00), Glu767(2.06), Glu767(2.50) |
Pi-Anion: 1; Glu767(3.86) |
||
| Pyrido[3,4-d] imidazole, 1,6-dicarboxylic acid |
Conventional HB: 4; Ser395(2.68), Ser395(2.20), Asp396(2.57), Ser459(2.07) Carbon HB: 1; Cys458(2.84) |
Pi-Alkyl: 1; Leu401(5.46) | ||
| 2,5-Dimethoxy-4-ethylamphetamine |
Carbon HB: 6; Gly753(2.64), Leu754(2.59), Glu815(2.72), Glu815(2.56), Thr632(2.75), Glu815(4.10) |
Alkyl: 4; Ile755(4.88), Lys817(4.63), Pro740(4.50), Tyr703(4.94) Pi-Anion: 1; Ile755(5.47) |
||
| 1,2 O-Isopropylidene-alpha-d- glucofuranose |
Conventional HB: 4; Asn14(2.39), Asn14(2.52), Ile16(2.57), Val41(2.07) Carbon HB: 1; Asn14(2.84) |
Alkyl: 2; Pro42(3.82), Val244(4.93) Pi-Alkyl: 1; Trp194(4.69) |
||
| Prosta 5,13‑dien-1-oic acid |
Alkyl: 1; Ala576(4.46) Pi-Alkyl:7; Tyr299(5.12), Tyr299(5.11), Trp406(5.14), Trp406(5.43), Phe575(4.88), Phe575(4.91), Phe575(5.43) |
|||
| 3-Ethoxy-4-hydroxymandelic acid |
Conventional HB: 3; Thr737(2.11), Gln739(2.71), Glu815(2.85) Carbon HB: 2; Gln738(2.99), Gly753(2.81) |
Pi-Anion: 1; Glu815(3.23) | ||
| I-Guanidinosuccinimide |
Conventional HB: 3; Phe535(2.28), Arg520(2.03), Ser521(2.87) Carbon HB: 1; Ala536(2.99), |
|||
| D-Fructopyranose |
Conventional HB: 3; Leu752(1.97), Asn814(2.32), Asn814(2.20) Carbon HB: 2; Gln738(2.96), Glu815(3.07) |
|||
| Gulonic acid |
Conventional HB: 6; Glu333(2.74), Arg334(2.35), Asp329(2.72), Asp343(1.80), Glu300(2.45), Gly302(3.06) Carbon HB:2; Gly302(3.06), Glu300(2.81) |
Attractive charge: 1; Arg334(4.69) |
Unfavourable Donor-Donor: 1; Glu333(1.25) Unfavourable Negative- Negative: 1; Glu333(4.86) Unfavourable Acceptor- Acceptor: 1; Asp343(2.82) |
|
| 5-(2-Aminopropyl)−2-methylphenol | Conventional HB: 1; Asp348(2.47) |
Pi-Alkyl: 2; Lys519(5.26), His432(4.50) Pi-Cation: 1; Phe516(4.14) Pi - Pi T shaped: 1; Phe516(4.75) |
Attractive charge: 1; Asp348(4.28) Phe516() |
Unfavourable Donor-Donor: 1; Ser521(2.32) |
| 11-Eicosenoic acid |
Conventional HB: 1; Gln603(2.05) Carbon HB: 1; Gly602(2.72) |
Pi-alkyl: 10; Tyr299(5.00), Tyr299(4.21), Trp406(4.66), Trp406(5.45), Trp406(4.96), Trp406(4.69), Phe450(5.41), Phe450(4.32), Phe450(4.96), Phe575(4.87) |
||
| Mannoic acid |
Conventional HB: 4; Ser456(3.05), Ser395(2.49), Sr459(2.22), Asp485(2.79) Carbon HB: 3; Cys458(2.66), Ser454(2.71), Ser456(2.65) |
Unfavorable Negative-Negative: 1; Asp485(4.56) Unfavorable Acceptor-Acceptor: 1; Ser394(2.82) |
||
| 2- Butendioic acid |
Conventional HB: 2; Phe535(6.41), Ile523(3.68) Carbon HB: 1; Pro287(3.81) |
|||
| Heptanedioic acid |
Conventional HB: 3; Asn14(2.55), Arg254(2.25), Asn14(2.11) Carbon HB: 1; Pro17(2.92) |
Alkyl: 1; Pro42(4.63) Pi-Anion: 1; Trp43(4.89) |
Attractive charge: 2; Arg254(3.97) Arg471(3.18) |
|
| L- Alanine ethylamide (S) |
Conventional HB: 2; Thr821(3.46), Thr821 (3.61) |
Alkyl: 4; Lys762(4.22), Leu758(4.90), Lys762(5.09), Val791(4.94) Pi-alkyl: 3; Trp868(5.22), Trp868(4.94), His870(3.99) |
||
| 10-Octadecenoic acid |
Conventional HB: 2; Trp43(4.84), Ser40(4.14) |
Alkyl: 4; Pro21(4.89), Pro21(5.14), Pro42(4.89), Val244(4.79) Pi-Alkyl: 1; Trp194(5.13) Pi-Sigma: 1; Trp43(2.46) |
||
| 2-Propenoic acid, n-pentadecyl ester |
Alkyl: 1; Leu127(4.80) Pi-alkyl: 3; Tyr91(5.23), Phe65(5.10), Phe65(4.56) |