Table 1 Amino acid residues participating in interactions of NTX-1 with receptor interface determined by docking simulation.
T.nAChR subunit interface | |||
|---|---|---|---|
NTX-1 | Principal site (alpha 1) | Complementary site (gamma) | Average occupancy during MD |
Loop I | |||
Thr 6 | Thr 191 | Arg 186 | |
Ile 8 | Pro 194, Cys 193, Cys 192, Thr 191 | Ile 172 | Ile8 Thr 191 (α1) 0.8 |
Ile8 pro 194 (α1) 0.7 | |||
Ile8 Cys 192 (α1) 0.9 | |||
Loop II | |||
TRp 31 | Tyr 190, Val 188 | Asp 176, Glu 175, | Trp31 Val 188 (α1) 0.9 |
Trp31 Tyr 190 (α1) 0.9 | |||
Cys 32 | Asp 176, Thr 37 | Cys32 Asp 176 (γ) 0.9 | |
Cys32 Glu 175 (γ) 0.9 | |||
Gly 33 | Trp 54 | Gly33 Asp 176 (γ) 0.9 | |
Ser 34 | Tyr 93 | Leu 118, Trp 54, | Ser34 Trp 54 (γ) 0.7 |
Ser34 Tyr 93 (α1) 0.6 | |||
Arg 35* | Glu 175 | Arg 35* Leu 118 (γ) 0.9 | |
Arg 35* Trp 54 (γ) 0.9 | |||
Arg 35* Trp 149 (α) 0.9 | |||
Gly 36 | Tyr 190 | Gln 58 | |
Lys 37 | Lys 37 Glu (γ) 0.8 | ||
Val 38 | Thr 191 | Val38 Thr 191 (α1) 0.9 | |
Ile 39 | Thr 191, Cys 192 | Ile Thr 191 (α1) 0.9 | |
Loop III | |||
Ser 52 | |||
Tyr 53 | Tyr53 Leu 172 (γ) 0.9 | ||
C-Tail | |||
Gln 70 | Pro 194, Cys 193 | Arg72 Cys 193 (α1) 1 | |
Lys 71 | Cys 193, | Lys71 Cys 193 (α1) 1 | |
Arg 72 | Cys 193 | Gln70 Cys 193 (α1) 1 | |
Pro 73 | Cys 192, Cys 193 | Gln70 Pro 194 (α1) 0.9 | |