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. 2020 Nov 4;63(22):13709–13718. doi: 10.1021/acs.jmedchem.0c01202

Table 2. Key Residues of the 12–α-Cbtx Interaction (PDB 6ZFM) in Comparison to the nAChR−α-Bgtx Complex.

α-Cbtx 12-A 12-B α-Bgtx nAChR (PDB 6UWZ)
D27 Y7 (H bond) Y1 (H bond) D30 αY190 (H bond)
F29   W6 (π–π) F32 γW55/δW57, αW149 (hydrophobic)
R33 W3, Y7 (cation−π) Y1, W6 (cation−π) R36 Y190α, Y198α (cation−π); γW55/δW57, αW149 (hydrophobic)
R36 D4 (salt bridge) Y1 (hydrophobic) V39  
F65 W6 (hydrophobic)   H68 backbone (H-bond)