Ligand

Hydrogen Bond

Atoms Involved

Distance (Å)

Hydrophobic Interacting Residues

Huperzine A

Tyr337

His447

O-NH

O-NH

1.8

1.8

Tyr124, Trp86, Tyr133

Galantamine

Tyr337

N-OH

2.2

Asp74, Phe295, Tyr124, Trp286, Phe338, Val294, Tyr341, Ser293, Arg296, Tyr72

β-carboline

His447

O-N1

2.77

Trp86, Trp439, Tyr337, Tyr449

Tryptoline

His447

Glu202

O-N1

OE1-N2

2.55

3.17

Gly121, Tyr337, Trp86, Trp439, Gly448

Pinoline

His447

Glu202

O-N1

OE1-N2

2.76

2.71

Ser203, Gly121, Trp86, Gly448, Tyr337, Trp439

Harmane

His447

O-N1

2.77

Trp86, Tyr449, Tyr337, Trp439, Pro446

Harmine

His447

O-N1

2.67

Trp86, Tyr337, Gly121, Glu202, Trp439, Tyr449, Gly448, Pro446

Harmaline

His447

Ser125

O-N1

O16-OG

2.83

2.78

Trp86, Asp74, Tyr124, Try337, Gly448, Tyr72

Tetrahydroharmine

His447

O-N2

2.76

Trp86, Tyr337, Tyr449, Met443, Trp439, Pro446