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. 2021 Jul 6;28(9):4957–4968. doi: 10.1016/j.sjbs.2021.06.100

Table 7.

Blind docking of Zinc Oxide nanoparticle with Penicillin-binding protein 6 (PBP6).

Conformation Binding Residues Binding Trend Binding Energy
Frame 1 Thr210, Gly211, Thr212,Arg244,Ser40, Lys43, Ser82, Catalytic Triad, Active site, Catalytic diad, Active site loop 1 −4.3
Frame 2 Thr210, Gly211,Ser106, Asn108,Ser40, Lys43 Catalytic Triad,(Ser-X-Asn) Motif,Catalytic Diad −3.9
Frame 3 Thr210, Gly211, Thr212,Arg244, Phe245,Ser40, Lys43, Ser82, Catalytic Triad, Active site, Catalytic diad, Active site loop 1 −3.9
Frame 4 Thr210, Gly211, Thr212,Arg244, Phe245,Ser40, Lys43, Ser82, Ser83 Catalytic Triad, Active site, Catalytic diad, Active site loop 1 −3.8
Frame 5 Thr210, Gly211, Thr212,Arg244,Ser40, Lys43, Catalytic Triad, Active site, Catalytic diad −3.8
Frame 6 Ser106, Asn108,Ser40, Lys43 (Ser-X-Asn) Motif,Catalytic Diad −3.8
Frame 7 Ser106, Asn108,Ser40, Lys43, Ser82 (Ser-X-Asn) Motif,Catalytic Diad, Active site loop 1 −3.5
Frame 8 Thr210, Gly211,Arg244, Phe245,Ser40, Lys43 Catalytic Triad, Active site, Catalytic diad −3.4
Frame 9 Thr210, Gly211,Arg244,Ser40, Lys43 Catalytic Triad, Active site, Catalytic diad, −3.4