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. 2021 Jun 24;6(26):16890–16904. doi: 10.1021/acsomega.1c01501

Table 4. Interactions of Compounds 6e and 6f with the Active Site of 7BV2.

compd. no. B. E. (S)Kcal/mol interaction groups interaction amino acids length of hydrogen bonds Å
6e –5.0696 OH ACH 3.14
    C=S Asn A496 Asn A497 4.06
    C=S   3.73
6f –5.6214 OH Asp A845 Lys A545 2.91
    C=S Tyr A546 3.41
    C=S UC12 3.30
    Cl   3.44