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. 2022 Aug 17;7(34):29995–30014. doi: 10.1021/acsomega.2c03007

Table 6. List of Interacting Residues at the Protein–Protein Interacting Interface of MERS-CoV NSP14 (Chain A) and NSP10 (Chain Ba.

residues KFC Robetta ΔΔG (kcal/mol) DrugScore PPI ΔΔG (kcal/mol) per-residue energy contribution (kJ/mol)
TYR-22A   1.07 1.91 –6.21
LEU-39A   1.37 1.11 –7.69
LEU-62A HS 1.43 0.89 –5.71
VAL-66A HS 1.23 0.93 –5.68
TYR-69A   1.92 1.00 –1.77
ASP-126A HS 0.77 1.22 –5.98
ASN-131A HS 1.88 0.65 –1.17
LYS-200A   1.34 0.84 –6.64
ILE-201A HS 0.85 1.47 –3.82
         
SER-15B HS 0.81 0.59 –0.43
LEU-16B HS 1.01 0.33 –6.99
PHE-19B HS 3.85 1.20 –14.02
THR-20B HS 0.82 0.38 –1.39
VAL-21B HS 1.49 1.67 –9.46
ASN-40B       –3.43
VAL-42B HS 1.84 1.37 –9.37
LYS-43B       –6.92
MET-44B   1.29 0.50 –8.23
HIS-80B HS 2.47 0.29 –3.07
LYS-93B HS 1.43 1.30 40.99
PHE-96B   1.11 0.54 –4.03
a

Interface hotspot residues are predicted using three computational methods implemented in the KFC, DrugScorePPI, and Robetta web servers. The per-residue energy decomposition analysis was carried out using the last 20 ns MD trajectory. HS: hotspot.