Table 4.
Summary of inhibition constant (Ki), and types of molecular interactions of then best interactions, between metabolites from blue corn and black bean with proteins.
| Ligand | Protein | Binding energy (kcal/mol) | Ki (μM) | H Bonds | Polar | Hydrophobic | π-π | Cation π |
|---|---|---|---|---|---|---|---|---|
| Delphinidin 3-glucoside | 11β-HS | -6.59 | 44.82 | ----- | O12-ASN152O11-ASN152H7-ASN152O1-TYR155O6-TYR155H4-TYR155O10-TYR155O4-LYS159H2-LYS159 | ------ | C21-TYR155C19-TYR155C8-PHE192C11-PHE192C12-PHE192C15-PHE192 | H7-TYR155H4-TYR155H6-TYR155 |
| GFAT | -6.10 | 21.23 | ----- | O9THR375H5-THR375O4-SER401H2-SER401O3-SER401O3-ASP427H1-ASP427O5-ASP427H3-ASP427O9-GLU560 | C5-CYS373C4-CYS373C1-CYS373C15-LEU673C20-LEU673C21-LEU673C19-LEU673C15-VAL677 | ----- | ----- | |
| PTP | -6.22 | 27.59 | O5 - TYR46O5-LYS120O12-ARG221O10-ARG221H3-TYR46H6-CYS215H6-ARG221 | O2-TYR46O3-LYS120O7-GLN262O11-GLN266H7-GLN266 | C5-TYR46C10-VAL49C11-VAL49C13-VAL49C14-VAL49C17-VAL49C18-VAL49C2-PHE182C1-PHE182C3-PHE182 | C9-TYR46C15-PHE182C20-PHE182C12-PHE182 | H7-PHE182H4-PHE182H1-PHE182 | |
| RTKs | -6.62 | 13.96 | O6-CYS105604-CYS1056H4-CYS1056H2-CYS1057H4-TYR1122 | O11-GLU1280O8-GLU1281O1-GLU1281 | ----- | ----- | H1–HIS1057 | |
| Cyanidin 3-glucoside | 11β-HS | -6.27 | 25.17 | O3-SER12O4-ASN90O10-TYR155H1-SER11H1-SER12H2-AN90H6-TYR155 | O3-SER11O5-SER12H3-SER12O11-TYR155H7-TYR155 | C20-MET193 | C7-PHE192C8-PHE192C9-PHE192C10-PHE192C11-PHE192C14-PHE192 | H7-TYR155 |
| GFAT | -6.10 | 33.86 | O3-SER12O4-ASN90O10-TYR155H1-SER11H1-SER12H2-ASN90H6-TYR155 | O3-SER11O5-SER12H3-SER12O11-TYR155H7-TYR155 | C20-MET193 | C7-PHE192C8-PHE192C9-PHE192C10-PHE192C11-PHE192C14-PHE192 | H7-TYR155 | |
| PPARG | -7.32 | 4.34 | O8-ARG288 | O4-ARG288H2-ARG288O6-GLU291H4-GLU291O1-GLU291O10-GLU291H6-GLU291O7-GLU295O10-GLU295H6-GLU295 | C19-PRO227C21-PRO227C20-LEU228C16-LEU228C14-ALA292C17-ALA292C18-ALA292C17-MET329C18-MET329C7-LEU333 | ----- | H5-PHE226 | |
| Petunidin 3-O-glucoside | 11β-HS | -6.87 | 9.19 | O5-GLY94H3-PHE192 | O12-ASN90H7-ASN90H6-ASN90O8-ASN152O7-TYR155 | C22-ILE14C9-TYR155C22-VAL188C14-MET193 | C10-TYR155C13-TYR155C14-TYR155C17-TYR155C18-TYR155C12-TYR155 | ----- |
| PTP | -6.24 | 26.55 | ----- | O3-ARG24H1-ARG24O10-TYR46H5-TYR46O9-ARG47H7-ARG47O12-ASP48H7-ASP48O11-ASP48H6-ASP48H5-SER216O3-GLN262O5-GLN262H3-GLN262 | C22-TYR46C7-VAL49C9-VAL49C10-ALA217C13-ALA217C17-ALA217C4-ILE219 | C15-TYR46C12-TYR46C14-TYR46C18-TYR46C17-PHE182C18-PHE182 | H5-TYR46 | |
| Catechin | PPARG | -6.30 | 24.20 | ----- | O2-ARG288O1-ARG288O2-ARG288H1-GLU291O3-GLU291H2-GLU291O4-GLU295H3-GLU295 | C14-LEU330C2-LEU3333C10-LEU333C14-VAL339C13-ILE341C15-ILE341 | ----- | H3-PHE226 |