Compounds | Binding energy (kcal/mol) | H-bond interaction | Hydrophobic interaction | ||
---|---|---|---|---|---|
Number of interaction | Amino acid residues | Number of interaction | Amino acid residues | ||
1 | −7.10 | 4 | ILE31a, ASN140, SER245 | 5 | ILE31, THR97, THR101, VAL138, PRO250 |
2 | −6.98 | 7 | MET30a, ILE31, THR97, GLY99, ASN140a | 0 | – |
3 | −7.33 | 5 | PHE100a, ASN140a, SER245 | 6 | ILE31, ILE54a, VAL55, ALA98, ILE119 |
4 | −7.55 | 7 | SER28, ILE31, ASP53b, PHE100, ASN140 | 1 | THR101 |
5 | −7.66 | 8 | ILE31, GLY32, GLY99, PHE100, THR101, ASN140a, SER245 | 2 | THR97, THR101 |
6 | −8.53 | 8 | GLY29, ILE31a, ASP53a, ILE54, THR97, THR101 | 2 | MET30, ALA98 |
7 | −7.16 | 8 | PHE100, ARG109, ASN140a, ASN166, ARG171, SER245, PRO246 | 6 | THR101, TRP107a, ASN140, LEU167, ALA236 |
8 | −5.09 | 9 | GLY29, ILE31a, GLY32, THR97a, GLY99b | 0 | – |
9 | −8.91 | 8 | GLY29, GLY32, THR97, GLY99a, PHE100, THR101, ASN140 | 3 | THR101, LEU112, ASN140 |
10 | −6.64 | 5 | GLY29, ILE31, GLY32, THR97a | 2 | ILE31, THR101 |
11 | −6.55 | 7 | GLY29, GLY32, THR97, GLY99, PHE100, VAL138, PRO246 | 4 | ILE31, THR97, THR101, VAL138 |
12 | −7.89 | 6 | GLY99a, PHE100, ASN140, SER245a | 4 | ILE31a, LEU112, ASN140 |
13 | −6.88 | 6 | PHE52, ASP53, ILE54, GLY99a, LYS118 | 9 | VAL26, PHE52, ILE54a, ALA98, LYS118, ILE119, GLU122, ILE123 |
14 | −7.86 | 7 | GLY29, ILE31a, GLY32, THR97, GLY99a | 3 | ILE54, ALA98, THR101 |
Artesunate | −11.21 | 7 | ILE31, GLY29, GLY32, ILE54a, THR97, GLY99 | 9 | VAL26, ILE31, PHE52, ILE54a, ALA98, THR101, ILE119a |
Chloroquine | −6.65 | 1 | GLY99 | 6 | VAL26, ILE31a, PHE52, THR101, ILE119 |