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. 2020 Dec 1;891:173781. doi: 10.1016/j.ejphar.2020.173781

Table 6.

Residue, contacts and energy scores obtained from the interaction of peptides with the crystal structure of SARS-CoV-2 parent protease in Apo form (PDB: 6M03) and SARS-CoV-2 main protease in complex with an inhibitor N3(PDB: 6LU7).

Sequence 6M03
6LU7
Residue Contacts Energy Residue Contacts Energy
ALPMHIR 294 63.34 −13.68 107 36,14 −13.92
IPAVFK 105 35.74 −12.81 110 22.46 −12.96
GLDIQK 126 59.94 −11.37 126 63,74 −11.97
IIAEK 126 29.78 −11.93 294 45,62 −11.34
EALEK 126 29.64 −11.08 126 34,5 −10.65
TPEVDK 4 48,68 −9.75 4 49,2 −9.67

Residue: The number of amino acid that the peptide bound on the protein, Contacts: Interface propensity, PDB codes; 6M03: The crystal structure of COVID-19 main protease in apo form 6LU7: The crystal structure of COVID-19 main protease in complex with an inhibitor N3.