Table 2 ΔΔGb,exp values (kcal mol−1) and calculated ΔΔGb,TI/MD values (kcal mol−1) the TI/MD method between complexes of PLpro protein WT and different mutants with Jun12682

From: Identification of naturally occurring drug-resistant mutations of SARS-CoV-2 papain-like protease

No.

Mutation

Ki,exp(WT)/Ki,exp(mut)

Alchemical transformation

ΔΔGb,exp WT→mut

ΔΔGb,TI/MD WT→ muta

1

E167G

151

E167→G

2.97

2.09 ± 0.06

2

Y268H

41

Y268→H

2.20

2.07 ± 0.03

3

Q269L

2.3

Q269→L

1.41

1.41 ± 0.16

4

Q269H

13.2

Q269→H

1.53

1.70 ± 0.07

5

E167G/Q269H

>385

E167→G

Q269→H

>3.53

9.90 ± 0.26

  1. aFor the TI/MD simulations, the X-ray structure of Jun12682 with SARS-CoV-2 PLpro WT was used (PDB ID 8UOB22).
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