From: MS3ALIGN: an efficient molecular surface aligner using the topology of surface curvature
Ligand pair | SURFCOMP aligns | MS3ALIGN aligns |
---|---|---|
1THL-1TLP | Tryptophan moiety | Tryptophan moiety |
1THL-1TMN | Tryptophan moiety | Benzyl moiety |
 |  | Tryptophan moiety (6th best) |
1THL-3TMN | Tryptophan moiety | – |
1TLP-1TMN | Tryptophan moiety | Tryptophan moiety |
1TLP-3TMN | Tryptophan moiety | – |
1TMN-3TMN | Tryptophan moiety | – |
4TMN-5TLN | – | Benzyl moiety |
4TMN-5TMN | L-Alanine moiety | L-Alanine moiety |
4TMN-6TMN | L-Alanine moiety | L-LAanine moiety |
5TLN-5TMN | – | Benzyl moiety |
5TLN-6TMN | – | Benzyl moiety |
5TMN-6TMN | 4-methyl pentanoic | 4-methyl pentanoic acid group |
 | acid group |  |
FOL-TOP | – | – |
FOL-MTX | Entire ligands | Entire ligands |
FOL-WRB | Benzyl moiety | C =N−C= N part of triazine and |
 |  | pteridine groups along with amino |
 |  | groups |
TOP-MTX | – | C =N−C= N part of triazine and |
 |  | pteridine groups along with amino |
 |  | groups |
TOP-WRB | – | C =N−C= N part of triazine and |
 |  | pteridine groups along with amino |
 |  | groups |
MTX-WRB | – | C =N−C= N part of triazine and |
 |  | pteridine groups along with amino |
 |  | groups |