Table 6.
Description of representative structures for clusters related to Tyr- d-Ala-Gly-Phe-fragment position in NK1R.
| Populated [%] | Tyr1 Amine | Notes | |
|---|---|---|---|
| NK1-1 | 4 | To the solvent | By ECL2 |
| NK1-2 | 17 | Glu193 | By ECL2, Tyr1 ring by ECL3 |
| NK1-3 | 2 | Asn189 | By ECL2 |
| NK1-4 | 7 | Glu193 | By ECL2 |
| NK1-5 | 4 | Glu193 | By ECL2 |
| NK1-6 | 9 | Glu193 | By ECL2, Tyr1 ring stack to Phe267 |
| NK1-7 | 5 | Glu193 | By ECL2, Tyr1 ring by ECL3 |
| NK1-8 | 14 | Glu193 | ByECL2, Tyr1 ring towards the receptor interior, stacking with His197, intramolecular H-bond between carbohydrazide and phenol of Tyr1 |
| NK1-9 | 3 | Glu193 | By ECL2, Tyr1 H-bond to Tyr287 |
| NK1-10 | 13 | Glu193 | By ECL2, Tyr1 ring directed towards the receptor interior |