Table 6 Important human DHFR residues for inhibitor binding
From: Interpretable correlation descriptors for quantitative structure-activity relationships
Functional interaction | DHFR residue |
|---|---|
2-amino hydrogen bonding | 30Glu |
4-amino hydrogen bonding | 7Ile |
4-amino hydrogen bonding | 115Val |
N1 hydrogen bonding | 30Glu |
Pteridine ring hydrophobic interactions | 22Leu |
Pteridine ring hydrophobic interactions | 31Phe |
Pteridine ring hydrophobic interactions | 34Phe |
Benzene ring hydrophobic interactions | 22Leu |
Benzene ring hydrophobic interactions | 31Phe |
Benzene ring hydrophobic interactions | 34Phe |
Benzene ring hydrophobic interactions | 61Pro |
5-methyl hydrophobic interactions | 115Val |
9-methyl and 10-methyl hydrophobic interactions | 22Leu |