Table 1.
Hydrogen bonding analysis of the HER3 MD trajectory and comparison to the MD trajectories for the active and inactive conformations of EGFR, HER2 and HER4. The bonds are organized by sub-domain, and bonds that are conserved in EGFR, HER2, and HER4 but not in HER3 are highlighted in bold. HER3 lacks many of the conserved bonds present in the active EGFR, HER2 and HER4 systems
| EGFR active | HER2 active | HER4 active | EGFR inactive | HER2 inactive | HER4 inactive | HER3 inactive |
|---|---|---|---|---|---|---|
| αC-helix A-loop bonds | ||||||
| — | — | — | — | — | E739,R841 | — |
| E734,K851 | E766,K883 | E739,K856 | — | — | — | — |
| D737,K836 | D769,R868 | — | — | — | D742,R841 | — |
| E738,F832 | — | E743,F837 | — | — | – – | — |
| — | — | — | E738,K836 | — | E743,R841 | — |
| αC-helix C-loop bonds | ||||||
| — | — | — | — | — | E743,R817 | — |
| αC-helix bonds | ||||||
| — | A763,S760 | — | — | — | — | — |
| — | E766,R756 | — | — | — | — | — |
| E738,K721 | E770,K753 | E743,K726 | — | — | — | — |
| — | — | — | M742,L753 | M774,L785 | M747,L758 | — |
| A743,L679 | — | A748,Q684 | — | — | — | — |
| — | — | — | — | — | A748,R757 | — |
| C-loop C-loop bonds | ||||||
| — | H843,D845 | — | — | — | — | H813,N815 |
| — | — | — | R812,D813 | R844,D845 | — | — |
| D813,R817 | D845,R849 | D818,R822 | — | — | — | — |
| D813,N818 | — | — | — | — | — | N815,N820 |
| A815,N818 | A847,N850 | A820,N823 | A815,N818 | A847,N850 | — | A817,N820 |
| — | A848,V851 | — | — | — | — | — |
| A-loop C-loop bonds | ||||||
| — | — | — | — | G865,V842 | — | — |
| — | — | — | — | — | G838,R817 | — |
| L834,R812 | L866,R844 | L839,R817 | — | — | — | — |
| — | — | — | L834,D813 | — | — | — |
| K836,V810 | R868,V842 | R841,V815 | — | — | — | — |
| — | — | — | — | — | — | D838,R814 |
| E848,R812 | — | — | — | — | — | — |
| — | — | — | K851,R812 | — | — | — |
| A-loop bonds | ||||||
| — | — | D836,K726 | — | D863,K753 | D836,K726 | D833,K723 |
| — | — | D836,T835 | — | — | — | — |
| L838,R808 | L870,R840 | L843,R813 | — | — | — | — |
| — | D871,R840 | — | — | — | — | — |
| A840,G672 | — | — | — | — | — | — |
| — | — | — | — | D873,R897 | — | — |
| — | — | — | — | — | — | D844,K853 |
| — | — | K848,T873 | — | — | — | — |
| K843,D932 | — | K848,D937 | — | — | — | — |
| — | E876,R898 | — | — | — | — | — |
| — | — | E849,K871 | — | — | — | — |
| Y845,Y867 | — | Y850,F872 | — | — | — | — |
| — | — | — | H846,R865 | — | — | — |
| — | D880,R897 | D853,R870 | E848,R865 | D880,R897 | D853,R870 | — |