Table 1 Protein-ligand interactions obtained by LIGPLOT analysis of X-ray and QXP docked complexes. Bold and underlined: Residues shared by p,p- and o,p-isomers respectively for each receptor.
From: Modelling the interaction of steroid receptors with endocrine disrupting chemicals
| Â | hERa | hPR | rAR |
|---|---|---|---|
Estradiol | L346,E353,L387,M388, R394, F404,M421,H524L525,L539 | Â | Â |
Progesterone | Â | L718,N719,Q725,M759, R766,L797,M801,Y890, C891,T894,M909 | Â |
Testosterone | Â | Â | L704,N705,L707,G708, Q711,M742,M745,M749, R752,F764,M780,M787, F876,T877, F891,M895 |
p,p-DDT | W383,L384,L387,G521,L525, A350,L391 | L715,L718,F778 N719,G722,F905 | M745,F764,M780 L704,L707,W741 |
p,p-DDE | W383,L384,L387,G521, L525 F404 | L715,L718,F778 M756 | M745,F764,M780 W741, M742, L873, T877 |
p,p-DDD | W383,L384,L387 G521, L525 L346, A350, F404,L540 | L715,L718,F778 C891, F905, M909 | M745, F764,M780 L704, L707, M787,L873 |
o,p-DDT | L346,A350, F404,M421 M343,L349,L384,L387,M388, I424,F425,L428,G521,H524, L525 | L718,F778 L715,N719,G722,W755, M756,M759,F794,M801 T894,V903,F905,M909 | L704, F764,M780,L873 L707, M787 |
o,p-DDE | L346,A350,F404,M421, M343,L525 | L718, F778 T890, C891, T894, F905 | L704, F764,M780,L873 W741, M745, F876, T877 |
o,p-DDD | L346,A350, F404,M421 L384, L387, M388, I424, F425, L428 | L718, F778 L721, M759, F794, L797, Y890, M909 | L704, F764,M780,L873 L707,M742, M745,F876 |
PCB-OH | M343,L346,T347,A350 L387, M388,L391,F404 G521,H524 | L715,L718,L721,V760, L763,F778, L797,M801 Y890,C891 | L701,L704,N705,L707, Q711,W741,M742 M745, F764,L873,F876 |