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. 2016 Oct 18;2016:4138263. doi: 10.1155/2016/4138263

Table 1.

The relative energies for the 3,5-diCQA geometrical isomers and the results from the rigid docking studies with the HIV-1 integrase enzyme.

Isomer Relative energy (kcal/mol) Free binding energy (kcal/mol) Contacting residues H-bonded residues
3trans,5trans-diCQA 1.758 −9.332 ASP64 CYS65 THR66 HIS67 VAL72 ALA91 GLU92 ASP116 ASN117 GLN148 ILE151 GLU152 ASN155 LYS156 CYS65 HIS67 GLU152 ASN155
3cis,5trans-diCQA, 1.320 −8.837 ASP64 CYS65 GLU 92 THR 115 ASP116 PHE139 ILE141 GLN148 ILE151 GLU152 ASN155 LYS156 MG1001∗ CYS65 THR66 ASN117 GLU152
3trans,5cis-diCQA 0.000 −9.173 ASP64 THR66 HIS67 ASP116 GLN148 ILE151 GLU152 ASN155 LYS156 LYS159 LYS160 ASP64 GLU92 SER119 GLN148
3cis,5cis-diCQA 5.096 −9.082 ASP64 CYS65 THR66 HIS67 VAL72 ALA91 GLU92 ASP116 GLY118 GLN148 ILE151 GLU152 ASN155 MG1001∗ ASP64 THR66 HIS67 GLN148

∗Divalent magnesium ion.