Table 3.
Description of representative structures for clusters related to -NH-NH<-Z-d-Trp part.
| Title | Title | Intermolecular Contacts | ||
|---|---|---|---|---|
| Populated [%] | D-Trp | Z | N′-Acylhydrazide | |
| MOR-a | 4 | Lys303, Trp318 | Arg211 (hydrophobic) | Asp216 |
| MOR-b | 6 | In vicinity of d-Ala2 (Figure S7), Lys233, Val300 | to the solvent | Thr218, Leu219 (bb 1) |
| MOR-c | 11 | Ser62 (bb-H-bond), Pro63 | Gly60, Thr61 | Asn127, Gln124 (bb) |
| MOR-d | 4 | Arg211 (hydrophobic) | Lys303 | Asp216, Glu229, Glu310 |
| MOR-e | 6 | Trp225, Trp228 | to the solvent | Thr218 |
| MOR-f | 11 | Lys233 (hydrophobic) | Arg211 (hydrophobic) | - |
| MOR-g | 6 | Trp318, His319, Tyr128 | to the solvent | - |
| MOR-h | 3 | Thr60, Tyr128 | Arg211 (hydrophobic) | - |
| MOR-i | 2 | Trp318, His319, Gln127, Asn127, Tyr128 | Arg211 (hydrophobic) | Asp216 |
1 bb—backbone.