Table 5 The most active derivatives interaction with the key amino acid residues of the ATP binding pocket of GyrB subunit (PDB ID: 4KFG) from E. coli
Compound | Interacting residues at the active site |
|---|---|
DS-6 | Pro79, Ile78, Gly77, Arg76, Asp73, Ile90, Met91, Glu50, Asp49, Ala47, Asn46, Asp45, Val43, Glu42, Val120, Val118, His116, Leu 115, Val111, Ser108, Asp106 |
DS-10 | Asn46, Ala47, Asp49, Glu50, Pro79, Ile78, Arg76, Asp73, Thr165, Ile 90, Arg76, Asp73, Thr165, Ile 90, Asp106, Asn 107, Ser108 |
DS-11 | Val120, Gly119, Glu42, Val43, Asp45, Asn46, Ala47, Asp49, Glu50, Ser108, Asp73, Arg76 |
DS-14 | Pro79, Ile78, Arg76, Asp73, Glu50, Asp49, Ala47, Asn46, Asp45, Glu42, Val111, Ser108, Asp106 |
DS-16 | Pro79, Ile78, Arg76, Asp73, Glu50, Asp49, Ala47, Asn46, Asp45, Glu42, Val111, Ser108, Asn107, Asp106 |
DS-19 | Asp73, Val71, Glu50, Asp49, Ala47, Asn46, Asp45, Val43, Glu42, Leu115, His116, Val118, Gly119, Val120, Ser108, Asp106 |
DS-20 | Pro79, Ile78, Gly77, Arg76, Asp73, Gln72, Val71, Glu50, Ala47, Asn46, Asp45, Val43, Glu42 |
DS-21 | Pro79, Ile78, Arg76, Asp73, Glu50, Asp49, Asp73, Ala47, Asn46, Val120, Asp45, Val118 |
CPR | Ile90, Val120, Leu132, Val167, Val43, Asn46, Ala47, Thr165, Val71, Asp73, Arg76, Ile78, Pro79 |
NOV | Ile90, Ala53, Glu50, Asp49, Ala47, Asn46, Lys110, Thr165, Asp73, Arg76, Ile78, Pro79 |