The following movies are available.
1. 5HT in
the binding site of the WT receptor:
The initial placement of 5HT in the binding site is such that 5HT hydrogen bonds residues D3.32 and S3.36.
2. 5HT and 1-N,N-dMe-5HT in the WT receptor: The orientation adopted by 5HT and 1-N,N-dMe-5HT in the WT after the molecular dynamics simulation is quite diferent. During the simulation N,N-dMe-5HT reorganizes in the binding pocket to avoid the steric clash between its methyl substituted side chain and the Ser3.36 hydroxyl group. Note that N,N-dMe-5HT only maintains the hydrogen bond with D3.32 but not with S3.36.
3. 5HT in S3.36A mutant receptor: In the absence of a serine at position 3.36, 5HT loses the hydrogen bond with S3.36 and 5HT moves away from position 3.36 during the molecular dynamics simulation.
4. 5HT and 1-N-Me-5HT in S5.46A mutant receptor: The orientation of 5HT and 1-N-Me-5HT in the S5.46A mutant receptor is nearly overlapping.