Table II.
Protein Ligand Hydrogen Bonds for All Simulations
| CHR | TSA | PRE | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Donor | Acceptor | d | m | d | m | d | m1 | m2 | m3 | m4 | m5 | m6 | m7 | m8 | m9 | m10 | m11 |
| Arg49 Nη | O10 | 47 | 20 | 19 | 19 | – | – | – | – | – | – | 5 | – | – | – | – | – |
| Lys60 Nζ | O4 | – | – | 5 | 18 | – | – | – | – | 7 | – | 5 | – | 42 | 22 | – | – |
| Lys60 Nζ | O10 | – | – | – | – | – | – | – | – | – | – | – | – | – | – | 54 | – |
| Lys60 Nζ | O11 | – | – | 15 | 39 | – | – | – | – | 5 | – | – | – | – | 16 | – | – |
| Ile67 N | O11 | – | – | – | – | – | – | – | – | – | – | – | – | – | – | – | 14 |
| Glu68 N | O11 | – | – | – | – | – | – | – | – | – | – | – | – | – | – | – | 15 |
| Asp69 N | O4 | – | – | – | – | – | – | – | 13 | 22 | 28 | 10 | 8 | – | 36 | 9 | – |
| Asp69 N | O11 | – | – | – | – | – | – | – | – | – | – | – | – | – | 10 | – | – |
| Ser70 Oγ | O4 | – | – | – | – | – | – | – | – | – | 7 | – | – | – | – | – | – |
| Ser70 Oγ | O10 | – | – | – | – | – | 9 | – | 17 | – | 15 | – | 6 | – | – | – | – |
| Ser70 Oγ | O11 | – | – | – | – | – | – | – | – | – | – | 9 | – | – | – | – | – |
| Gly71 N | O10 | – | – | – | – | – | 6 | – | – | – | – | – | – | – | – | – | – |
| Gly71 N | O11 | – | – | – | – | – | – | – | – | – | – | 24 | – | – | – | – | – |
| Arg72 N | O4 | – | – | 8 | – | – | – | – | – | – | – | 13 | – | – | – | – | 13 |
| Arg72 N | O10 | – | – | 9 | – | – | – | – | – | – | – | 31 | – | – | – | – | – |
| Arg72 N | O11 | – | – | – | – | – | – | – | – | – | – | 18 | – | – | – | – | 37 |
| Arg72 Nε | O4 | – | 10 | 8 | 8 | – | – | 5 | – | – | – | – | – | – | – | – | – |
| Arg72 Nε | O10 | – | – | 21 | – | – | – | 7 | – | – | 7 | – | – | 40 | – | – | – |
| Arg72 Nε | O11 | – | 11 | – | – | – | – | 9 | – | 9 | – | – | – | – | – | 11 | 8 |
| Arg72 Nη | O4 | – | – | – | 6 | – | – | 6 | – | – | – | – | – | – | – | – | – |
| Arg72 Nη | O10 | – | – | – | 9 | – | – | – | – | – | – | – | – | 36 | – | – | – |
| Arg72 Nη | O11 | – | 6 | – | – | – | – | – | – | – | – | – | – | – | – | – | – |
| Val73 N | O11 | – | – | – | – | – | – | – | – | – | – | 9 | – | – | – | – | 36 |
| Glu74 N | O11 | – | – | – | – | – | – | – | – | 39 | – | – | – | – | – | – | 11 |
| Gln75 N | O11 | – | – | – | – | – | – | – | – | – | 41 | – | – | – | – | – | – |
| Gln75 Nε | O10 | – | – | 36 | – | – | – | – | – | 28 | – | – | – | – | – | – | – |
| Gln76 N | O11 | – | – | – | – | – | – | – | – | 34 | – | – | – | – | – | – | – |
| Gln76 Nε | O4 | – | – | – | – | – | – | – | – | 31 | – | – | – | – | – | – | – |
| Gln76 Nε | O10 | 35 | 24 | – | 91 | 16 | 11 | 6 | 12 | 71 | 21 | 35 | 8 | 81 | 32 | 83 | 35 |
| Gln76 Nε | O11 | 22 | – | – | – | 5 | 8 | – | – | – | 18 | – | – | – | – | 52 | – |
| Thr105 Oγ | O4 | – | – | – | – | – | – | – | – | – | – | – | – | – | 7 | 73 | – |
| Thr195 Oγ | O10 | 100 | 49 | – | – | – | – | – | 9 | 6 | 7 | 18 | – | – | – | – | 34 |
| Ser133 Oγ | O11 | – | 18 | – | – | – | – | – | – | – | – | – | – | – | – | – | – |
| Arg134 Nε | O4 | – | – | 6 | – | – | – | 7 | – | – | – | – | – | – | – | – | – |
| Arg134 Nε | O10 | – | – | – | – | – | – | – | 6 | 11 | – | – | – | – | – | – | – |
| Arg134 Nε | O11 | 21 | 51 | 36 | 36 | – | 17 | – | – | – | – | – | – | 69 | 6 | – | 5 |
| Arg134 Nη | O4 | – | – | 8 | – | – | – | – | – | – | – | – | – | – | – | – | – |
| Arg134 Nη | O10 | – | – | – | – | – | – | – | 14 | – | – | – | – | – | – | – | – |
| Arg134 Nη | O11 | 16 | 19 | 27 | 19 | – | 11 | 6 | – | – | – | – | – | 39 | 12 | – | 6 |
| Arg143 Nε | O4 | – | – | – | – | – | – | 5 | – | – | – | – | – | – | – | – | – |
| Gln147 Nε | O11 | – | – | – | – | – | – | 16 | – | – | – | – | – | – | – | – | – |
Only occurrences of hydrogen bonds larger than 5% in any of the simulations are listed.