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Table 7 Interaction results of β-defensin 1 against gingipains Kgp and RgpB of P. gingivalis

From: In silico targeting of red complex bacteria virulence factors of periodontitis with β-defensin 1

No. of interface residues Interface area (A0) Binding energy (Kcal/mol) No of hydrogen bonds Interacting residues and bond length No. of non- bonded contacts
17 762 − 40.814 3 Asn524 of gingipain-Kgp with Ile19 of β-defensin 1 (6.094 Å)
Tyr550 of gingipain-Kgp with Val6 of β-defensin 1 (4.340 Å)
Asp236 of gingipain-Kgp with Ser7
of β-defensin 1 (6.074 Å)
149
14 804 − 55.277 4 Val269 of gingipain-RgpB with Ser7 of β-defensin 1 (4.515 Å)
Met617 of gingipain-RgpB with Asp1 of β-defensin 1 (3.456 Å)
Ser635 of gingipain-RgpB with Cyx27
of β-defensin 1 (5.963 Å)
Met617of gingipain-RgpB with Asp4 of β-defensin 1 (5.629 Å)
216