Table 3.
Hydrogen bonding interaction pattern for the complexes of N1–fluorinated SIA molecules
| Ligand atom | N1–SIA_F2 | N1–SIA_F4 | N1–SIA_F7 | N1–SIA_F8 | N1–SIA_F9 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Interacting residue | Res wat | % | Interacting residue |
Res wat |
% | Interacting residue |
Res wat |
% | Interacting residue |
Res wat |
% | Interacting residue |
Res wat |
% | |
| O1 |
R292 NH1 R292 NH2 R371 NH1 R371 NH2 Y347 OH |
– – – – – |
98 80 87 72 78 |
R292 NH1 R292 NH2 W– R371 NH1 W– R371 NH2 W–G348 O |
– – 7 7 6 |
77 58 38 67 40 |
R292 NH1 R292 NH2 R371 NH1 R371 NH2 |
– – – – |
65 63 92 85 |
R292 NH1 R292 NH2 R371 NH1 R371 NH2 |
– – – – |
R292 NH1 R292 NH2 R371 NH1 R371 NH2 |
R292 NH1 R292 NH2 R371 NH1 R371 NH2 W–R118 NH1/2 W–E119 OE1/2 |
– – – – 12 12 |
94 94 80 72 43 43 |
| O2/F2 | W–R371 NH2 | 12 | W–R371 NH2 | E277 OE1/2 | – | 5 | |||||||||
| 04/F4 | R118 NH1/2 | – | 77 |
W–D151 OD2 W–R152 NH2 |
15 15 |
62 62 |
W–D151OD1 W–R152NH2 |
13 13 |
66 58 |
Y347 O | – | 38 | |||
| N5 | Y406 OH | – | 50 |
W–E276 OE1/2 W–E277 OE1/2 |
7 6 |
48 33 |
E277 OE1/2 | – | 23 | ||||||
| O6 | R292 NH2 | – | 72 | ||||||||||||
| O7/F7 | W–R152 NH1/2 | 8 | 37 |
W–D151OD1 W–R152NH2 |
15 15 |
56 53 |
|||||||||
| O8/F8 |
R292 NH1/2 Y347 OH W–E277 OE1 W–N294 ND2 |
– – 6 6 |
33 49 61 51 |
R292 NH1/2 N294 ND2 W–E276 OE1/2 |
– – 6 |
71 42 46 |
N294 ND2 | – | 56 |
R292 NH1/2 Y347 O W–N325 O W–G348 O W–R371 NE |
– – 10 10 10 |
R292 NH1/2 Y347 O W–N325 O W–G348 O W–R371 NE |
R371 NH1/2 | – | 69 |
| O9/F9 | S246 OG | – | 49 | N294 ND2 | – | 40 | |||||||||
| O10 |
R118 NH1/2 W–R156 NH2 |
– 8 |
56 44 |
W–R152 NH1/2 | 6 | 57 |
W–R152NH2 W–R156NH2 W–W178 O W–E227OE1/2 |
13 12 12 9 |
70 55 70 57 |
R371 NH1 W–N325 O W–G348 O W–R371 NE |
– 8 8 8 |
33 40 39 41 |
|||
Where Res wat residual time of water in ps, % percentage of occupancy