Table 2 Residues within 5 Å distance from the MPEP and 3,3'-DFB ligands in active and Inactive models of mGluR5 in comparison to the experimental results published. Residues colored in red – were not predicted in our docking, green – additional residues predicted and black – residues correctly predicted.
| Â | MPEP Data [14] | mGluR5/MPEP Active Model | mGluR5/MPEP Inactive Model | 3,3'-DFB Data [19] | mGluR5/3,3'-DFB Active Model | mGluR5/3,3'-DFB Inactive Model |
|---|---|---|---|---|---|---|
TM3 | Arg-647, Pro-654, Tyr-658 | Arg-647, Ile-650, Tyr-658 | Arg-647, Ile-650, Pro-654, Tyr-658 | Arg-647, Pro-654, Ser-657, Tyr-658 | Arg-647, Pro-654, Tyr-658 | Arg-647, Pro-654, Ser-657, Tyr-658 |
EC2 | Asn-733 | Arg-726, Glu-727, Ile-731, Cys-732, Asn-733, Asn-736 | Ile-731, Cys-732, Asn-733 | Asn-733 | Arg-726, Ile-731, Cys-732, Asn-733 | Cys-732, Asn-733, Thr-734, Asn-736 |
TM5 | Leu-743 | Leu-737, Leu-743, Pro-742 | Pro-742, Leu-743 | Leu-743 | Leu-737, Gly-738, Leu-743, Gly-744, Pro-742 | Leu-743 |
TM6 | Thr-780, Trp-784, Phe-787, Val-788, Tyr-791 | Trp-784, Phe-787, Val-788 | Trp-784, Phe-787 | Thr-780, Trp-784, Phe-787, Val-788, Tyr-791 | Trp-784, Phe-787, Val-788 | Thr-780, Trp-784, Phe-787, Cys-781, Leu-785, Val-788, Tyr-791 |
TM7 | Met-801, Ala-809 | Met-801, Cys-802, Ser-804, Val-805 | Thr-800, Met-801, Cys-802, Ser-804, Val-805 | Met-801 | Thr-800, Met-801, Cys-802, Ser-804 | Met-801, Ser-804 |