Table 3C.
Ligand interactions of the docked complexes with the least global energy of a category.
| The name of the complex | Residue active site | Distance | Bond category | Type of H bond |
|---|---|---|---|---|
| 1xbp and Napin (solution no. 7) | 0:G1:H1 - 0:C2876:N3 | 1.58883 | HB | CHB |
| 0:G1:H22 - 0:C2876:O2 | 1.38916 | HB | CHB | |
| 0:G2:H1 - 0:C2875:N3 | 1.97492 | HB | CHB | |
| 0:G2:H22 - 0:C2875:O2 | 1.43512 | HB | CHB | |
| 0:U3:H3 - 0:A2874:N1 | 1.50205 | HB | CHB | |
| 0:C4:H41 - 0:G2873:O6 | 2.94867 | HB | CHB | |
| 0:A5:H62 - 0:U2871:O4 | 2.9457 | HB | CHB | |
| 0:A5:H62 - 0:U2872:O4 | 2.48541 | HB | CHB | |
| 0:A6:H62 - 0:U2871:O4 | 2.42061 | HB | CHB | |
| 0:G7:H1 - 0:C2870:N3 | 1.64556 | HB | CHB | |
| 1xbp and procruciferin (solution no. 6) | 0:G2044:HO2’ - 0:C2046:OP2 | 2.9279 | HB | CHB |
| 0:G2044:H1 - 0:A2430:N1 | 3.09807 | HB | CHB | |
| 0:G2044:H22 -0:MUL2881:O4 | 1.52911 | HB | CHB | |
| 0:A2430:H62 - 0:G2044:O6 | 2.63632 | HB | CHB | |
| 0:A2482:HO2’ - 0:A2482:O3’ | 1.76876 | HB | CHB | |
| 0:MUL2881:H1 - 0:A2482:N3 | 2.9486 | HB | CHB | |
| 0:G2044:H3’ - 0:G2044:OP2 | 2.75595 | HB | CaHB | |
| 0:G2044:H1’ - 0:A2482:N3 | 2.33872 | HB | CaHB | |
| 0:G2044:H8 - 0:A2482:O4’ | 2.86672 | HB | CaHB | |
| 0:A2045:H8 - 0:A2045:O5’ | 1.93278 | HB | CaHB | |
| 3FRA and napin (solution no. 3) | A:LYS4:NZ - A:GLU8:OE2 | 5.04158 | Elec | AC |
| B:ARG11:NH1 - B:GLU12:OE2 | 5.06307 | Elec | AC | |
| B:GLN6:HE22 - A:GLN1:OE1 | 2.31724 | HB | CHB | |
| A:GLN6:HN - A:PRO2:O | 2.41349 | HB | CHB | |
| A:GLN6:HE21 - A:PRO2:O | 3.01746 | HB | CHB | |
| A:ARG7:HN - A:GLN3:O | 1.64455 | HB | CHB | |
| A:GLU8:HN - A:LYS4:O | 1.55533 | HB | CHB | |
| A:PHE9:HN - A:CYS5:O | 1.92149 | HB | CHB | |
| A:GLN10:HN - A:GLN6:O | 2.24995 | HB | CHB | |
| A:GLN10:HN - A:ARG7:O | 2.43412 | HB | CHB | |
| 3FRA and Procruciferin (solution no. 7) | X:THR1:HT2 – X:GLY87:O | 2.3925 | HB | CHB |
| X:LEU2:HN – X:ASP106:OD2 | 1.62089 | HB | CHB | |
| X:SER3:HN – X:VAL89:O | 1.77077 | HB | CHB | |
| X:SER3:HG – X:ASP107:OD2 | 1.58089 | HB | CHB | |
| X:ILE4:HN – X:ASP107:O | 1.99662 | HB | CHB | |
| X:LEU5:HN – X:ILE91:O | 1.76104 | HB | CHB | |
| X:VAL6:HN – X:TYR109:O | 2.05314 | HB | CHB | |
| X:HIS8:HN – X:THR111:O | 1.85144 | HB | CHB | |
| X:HIS8:HD1 – X:ASP9:0 | 1.70772 | HB | CHB | |
| X:ASP9:HN – X:VAL13:O | 2.01965 | HB | CHB | |
| 3fyv and napin | A:GLN1:HE22 - A:GLN3:OE1 | 2.92555 | HB | CHB |
| A:GLN6:HN - A:PRO2:O | 2.44912 | HB | CHB | |
| A:GLN6:HN - A:GLN3:O | 2.95937 | HB | CHB | |
| A:ARG7:HN - A:GLN3:O | 1.64497 | HB | CHB | |
| A:GLU8:HN - A:LYS4:O | 1.72404 | HB | CHB | |
| A:GLU8:HN - A:GLU8:OE1 | 2.77826 | HB | CHB | |
| A:PHE9:HN - A:CYS5:O | 1.85894 | HB | CHB | |
| A:GLN10:HN - A:GLN6:O | 2.24342 | HB | CHB | |
| A:GLN10:HN - A:ARG7:O | 2.32573 | HB | CHB | |
| A:GLN11:HN - A:ARG7:O | 1.73477 | HB | CHB | |
| 3fyv and procrucifrerin | X:SER136:HG - A:THR86:O | 3.0381 | HB | CHB |
| A:THR86:OG1 - X:GLU138:OE2 | 2.27006 | HB | CHB | |
| B:ARG414:NH1 - X:LEU10:O | 2.72974 | HB | CHB | |
| X:SER136:HB2 - A:THR86:O | 2.89323 | HB | CHB | |
| X:THR1:HT2 - X:GLY87:O | 2.30591 | HB | CHB | |
| X:LEU2:HN - X:ASP106:OD2 | 1.86004 | HB | CHB | |
| X:SER3:HN - X:VAL89:O | 1.79673 | HB | CHB | |
| X:SER3:HG - X:ASP107:OD2 | 1.62549 | HB | CHB | |
| X:ILE4:HN - X:ASP107:O | 2.0698 | HB | CHB | |
| X:LEU5:HN - X:ILE91:O | 1.78562 | HB | CHB | |
| 4urm and napin | C:SER38:OG - D:GLU186:OE2 | 2.74016 | HB | CHB |
| C:SER40:OG - D:GLU186:OE1 | 2.76232 | HB | CHB | |
| C:SER40:OG - D:GLU186:OE2 | 2.90773 | HB | CHB | |
| D:SER40:HG - C:GLU186:OE2 | 3.03646 | HB | CHB | |
| D:ARG42:HH22 - C:GLU186:O | 1.6245 | HB | CHB | |
| C:SER38:OG - D:GLU186:OE2 | 2.74016 | HB | CHB | |
| C:SER40:OG - D:GLU186:OE1 | 2.76232 | HB | CHB | |
| C:SER40:OG - D:GLU186:OE2 | 2.90773 | HB | CHB | |
| D:ARG29:HH11 - D:ALA133:O | 1.80548 | HB | CHB | |
| D:LYS30:HN - D:GLU26:O | 2.13732 | HB | CHB | |
| 4urm and procruciferin | B:ILE183:HN - B:ASP180:O | 2.37223 | HB | CHB |
| B:PHE184:HN - B:ASP180:O | 1.85648 | HB | CHB | |
| B:THR185:HN - B:ILE183:O | 2.37084 | HB | CHB | |
| B:THR187:HG1 - B:VAL189:O | 2.97098 | HB | CHB | |
| B:TYR190:HN - B:ASN75:OD1 | 2.23923 | HB | CHB | |
| B:ASN191:HN - B:HIS45:NE2 | 1.84241 | HB | CHB | |
| B:TYR192:HH - B:ASP225:OD1 | 2.1739 | HB | CHB | |
| B:GLU193:HN - B:ASN191:OD1 | 2.81969 | HB | CHB | |
| B:THR194:HN - B:ASN191:O | 2.67423 | HB | CHB | |
| B:THR194:HN - B:ASN191:OD1 | 2.43501 | HB | CHB |