Compound | Hydrogen bonds | H-bond length A° | Hydrophobic interactions |
---|---|---|---|
6TC (Ref) | Arg79—N of pyrazole His45—phenyl moiety | 3.05 3.19 | \(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Ala129}} \hfill \\ {\mathbf{Ile109}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Leu}} \, {\mathbf{145}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Phe94}} \hfill \\ \end{gathered} \right\}{\text{Isopropoxybenzyl moiety}}\) \(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Met49}} \hfill \\ {\mathbf{Ala71}} \hfill \\ \end{gathered} \right\}{\text{Benzo}} - {\text{thiophene moiety}}\) \(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\mathbf{Ile78}} \hfill \\ {\mathbf{His45}} \hfill \\ \end{gathered} \right\}{\text{Pyrazole moiety}}\) \(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\mathbf{Met27}} \hfill \\ \end{gathered} \right\}{\text{Benzyl moiety}}\) |
CDI484583 | His45—O of dimethoxybenzyl Ile87—H of dimethoxybenzyl | 2.68 2.35 | \(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Leu145}} \hfill \\ {\mathbf{Ala71}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\text{Trp77}} \hfill \\ \end{gathered} \right\}{\text{Trimethyl pyrazolopyrimidine moiety}}\) \(\left. \begin{gathered} {\text{Leu118}} \hfill \\ {\text{Pro119}} \hfill \\ \end{gathered} \right\}{\text{Phenyl moiety}}\) \(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\text{Leu9}}0 \hfill \\ \end{gathered} \right\}{\text{Dimethoxybenzyl moiety}}\) |
ENA153723 | Arg79—O of acetamide His45—O of acetamide Asn30—O of acetamide | 2.6 2.14 2.37 | \(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Phe94}} \hfill \\ {\text{Met94}} \hfill \\ \end{gathered} \right\}{\text{Isobutyl phenyl moiety}}\) \(\left. \begin{gathered} {\text{Met94}} \hfill \\ {\text{Leu9}}0 \hfill \\ \end{gathered} \right\}{\text{Triazole moiety}}\) \(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Ala71}} \hfill \\ {\text{Ile87}} \hfill \\ {\text{Leu118}} \hfill \\ \end{gathered} \right\}{\text{Dimethyl phenyl moiety}}\) |
3lp2_LP9 | Arg79—O of hydroxy His45—O of carboxylate His45—O of carbonyl Asn30—O of carboxylate | 2.21 2.05 2.4 2.47 | \(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Ala129}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Leu145}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Phe94}} \hfill \\ \end{gathered} \right\}{\text{Diethyl amino phenoxy moiety}}\) \(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\text{Il87}} \hfill \\ \end{gathered} \right\}{\text{Naphthyridine moiety}}\) |
ZINC000003986735 | His45—O of hydroxy | 2.6 | \(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Ile109}} \hfill \\ \end{gathered} \right\}{\text{Methyl pyrimidine moiety}}\) \(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Met49}} \hfill \\ {\mathbf{Phe94}} \hfill \\ \end{gathered} \right\}{\text{Piperazine moiety}}\) \(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Leu145}} \hfill \\ \end{gathered} \right\}{\text{Thiazole moiety}}\) \({\text{Trp77}}\)—Chloro substitution on methyl phenyl moiety |
Compound13509 | Arg79—O of phenoxy moiety His45—Phenoxy moiety Met49—Triazole moiety Trp77—N of triazole moiety | 2.2 2.8 2.49 2.24 | \({\mathbf{Ala71}}\)—Phenoxy moiety \({\mathbf{Ala71}}\)—Thiazole moiety Pro91—Ethyl pyrimidine moiety Pro91—Piperidine moiety \(\left. \begin{gathered} {\text{Met27}} \hfill \\ {\text{Leu52}} \hfill \\ \end{gathered} \right\}{\text{Triazole moiety}}\) |