Table 5 Interaction of rutin with crystal structures of colon cancer 2HQ6 and butyrylcholinesterase 6EMI
Mol | Colon cancer 2HQ6 | ||||
|---|---|---|---|---|---|
Ligand | Receptor | Interaction | Distance | E (kcal/mol) | |
Rutin | O 11 | O ASP 108 (A) | H-donor | 3.30 | − 1.1 |
O 13 | O GLY 74 (A) | H-donor | 3.04 | − 2.1 | |
O 68 | O ASP 152 (A) | H-donor | 3.17 | − 1.0 | |
O 45 | NE2 GLN 64 (A) | H-acceptor | 2.99 | − 2.2 | |
Butyrylcholinesterase 6EMI | |||||
|---|---|---|---|---|---|
Rutin | O 11 | OE1 GLU 197 (A) | H-donor | 3.02 | − 3.8 |
O 28 | O SER 287 (A) | H-donor | 3.00 | − 1.3 | |
O 64 | OD2 ASP 70 (A) | H-donor | 2.91 | − 2.4 | |
C 70 | 5-ring TRP 430 (A) | H-Pi | 4.63 | − 0.5 | |