PMC:7441777 / 33634-35489 JSONTXT

Annnotations TAB JSON ListView MergeView

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Per-residue based decomposition of binding free energy for the complex of remdesivir, EGCG, TF3, TF2a and TF2b with the SARS-CoV-2 RdRp.\nResidue TvdW Telec Tpol Tnp Tside_chain Tbackbone Ttotal\nRdRp/Remdesivir\nAsp761 1.05 −21.73 18.81 −0.14 −1.82 −0.19 −2.01\nLys798 −2.74 −4.28 5.74 −0.47 −1.76 0.01 −1.75\nPro620 −1.42 −1.15 1.16 −0.18 −1.26 −0.33 −1.59\nAsp760 −0.57 −4.27 4.24 −0.12 −0.20 −0.52 −0.72\nArg553 −2.07 −3.71 5.61 −0.51 −0.76 0.08 −0.68\nRdRp/EGCG\nAsp452 1.65 −16.48 9.85 −0.08 −5.15 0.09 −5.06\nArg553 −3.83 −4.84 6.59 −0.59 −2.68 0.01 −2.67\nPro620 −1.64 −0.41 0.51 −0.33 −1.62 −0.25 −1.87\nAsp618 0.49 −8.14 6.66 −0.09 −1.13 −0.05 −1.08\nLys621 −2.26 −5.12 6.92 −0.50 −0.87 −0.09 −0.96\nRdRp/TF3\nAsp761 2.52 −30.13 22.11 −0.25 −5.54 −0.21 −5.75\nArg836 −0.83 −14.95 12.29 −0.37 −3.85 −0.01 −3.86\nArg555 −5.80 −4.00 7.29 −0.70 −2.98 −0.23 −3.21\nThr556 −0.20 −3.96 2.44 −0.13 −0.21 −1.64 −1.85\nIle548 −1.03 −0.08 0.12 −0.13 −0.65 −0.47 −1.12\nSer814 −1.67 0.09 0.78 −0.08 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