From: Revealing the functionality of hypothetical protein KPN00728 from Klebsiella pneumonia e MGH78578: molecular dynamics simulation approaches
Interaction
MD result (Ã…)
Docking result (Ã…)
TYR83@OH and UQ@O1
2.68 ± 0.49
2.58
ARG31@NH1 and UQ@O2
4.40 ± 1.26
3.83
SER27@OG and UQ@O3
8.83 ± 2.84
2.68
HIS84@ND and HEME@FE
7.07 ± 0.43
3.25
HIS71@ND and HEME@FE
6.43 ± 0.79
1.29