PMC:7441777 / 38087-39376 JSONTXT

{"project":"LitCovid-PD-CLO","denotations":[{"id":"T208","span":{"begin":256,"end":257},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T209","span":{"begin":835,"end":837},"obj":"http://purl.obolibrary.org/obo/CLO_0008149"}],"text":"Table 6. Main hydrogen bond interactions formed by RdRp with remdesivir and polyphenols along with the corresponding average distance and percentage of occupancy determined using the trajectories of production simulations.\nAcceptor Donor Avg. Distance (Å) Occupancy (%)\nRdRp/Remdesivir\nAsp760@OD2 Lig@O7 2.66 19.46\nAsp761@OD1 Lig@O7 2.65 17.70\nAsp761@OD2 Lig@O6 2.63 16.86\nAsp760@OD2 Lig@O6 2.65 16.65\nLig@O6 Ser759@OG 2.80 11.63\nAsp760@OD1 Lig@O7 2.66 10.59\nRdRp/EGCG\nAsp618@OD1 Lig@O5 2.61 30.13\nAsp618@OD1 Lig@O6 2.61 29.28\nAsp618@OD2 Lig@O5 2.61 18.25\nAsp618@OD2 Lig@O6 2.61 17.38\nAsp760@OD1 Lig@O5 2.63 16.09\nTyr455@OH Lig@O11 2.83 10.97\nRdRp/TF3\nAsp761@OD1 Lig@O11 2.61 69.84\nGlu811@O Lig@O10 2.76 58.43\nThr556@O Lig@O3 2.72 56.95\nLig@O14 Arg836@NH2 2.83 52.66\nLig@O14 Arg836@NE 2.86 48.70\nAsp761@OD2 Lig@O20 2.62 44.51\nRdRp/TF2b\nPro832@O Lig@O8 2.77 26.31\nLig@O11 Tyr877@OH 2.75 24.39\nGlu811@OE1 Lig@O7 2.65 22.45\nGlu811@OE2 Lig@O7 2.65 18.89\nAsp833@OD2 Lig@O8 2.65 12.01\nAsn874@OD1 Lig@O11 2.68 8.58\nRdRp/TF2a\nAsp618@OD1 Lig@O10 2.59 38.68\nAsp618@OD1 Lig@O11 2.62 38.38\nAsp760@O Lig@O11 2.70 20.83\nAsp618@OD2 Lig@O11 2.62 16.59\nAsp618@OD2 Lig@O10 2.58 16.49\nAsp618@OD1 Lig@O15 2.67 16.37"}

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CHEBI_31015"},{"id":"A531","pred":"chebi_id","subj":"T531","obj":"http://purl.obolibrary.org/obo/CHEBI_73824"},{"id":"A532","pred":"chebi_id","subj":"T532","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A533","pred":"chebi_id","subj":"T533","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A534","pred":"chebi_id","subj":"T534","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A535","pred":"chebi_id","subj":"T535","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A536","pred":"chebi_id","subj":"T536","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A537","pred":"chebi_id","subj":"T537","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A538","pred":"chebi_id","subj":"T538","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A539","pred":"chebi_id","subj":"T539","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A540","pred":"chebi_id","subj":"T540","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A541","pred":"chebi_id","subj":"T541","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A542","pred":"chebi_id","subj":"T542","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A543","pred":"chebi_id","subj":"T543","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"},{"id":"A544","pred":"chebi_id","subj":"T544","obj":"http://purl.obolibrary.org/obo/CHEBI_31015"}],"text":"Table 6. Main hydrogen bond interactions formed by RdRp with remdesivir and polyphenols along with the corresponding average distance and percentage of occupancy determined using the trajectories of production simulations.\nAcceptor Donor Avg. Distance (Å) Occupancy (%)\nRdRp/Remdesivir\nAsp760@OD2 Lig@O7 2.66 19.46\nAsp761@OD1 Lig@O7 2.65 17.70\nAsp761@OD2 Lig@O6 2.63 16.86\nAsp760@OD2 Lig@O6 2.65 16.65\nLig@O6 Ser759@OG 2.80 11.63\nAsp760@OD1 Lig@O7 2.66 10.59\nRdRp/EGCG\nAsp618@OD1 Lig@O5 2.61 30.13\nAsp618@OD1 Lig@O6 2.61 29.28\nAsp618@OD2 Lig@O5 2.61 18.25\nAsp618@OD2 Lig@O6 2.61 17.38\nAsp760@OD1 Lig@O5 2.63 16.09\nTyr455@OH Lig@O11 2.83 10.97\nRdRp/TF3\nAsp761@OD1 Lig@O11 2.61 69.84\nGlu811@O Lig@O10 2.76 58.43\nThr556@O Lig@O3 2.72 56.95\nLig@O14 Arg836@NH2 2.83 52.66\nLig@O14 Arg836@NE 2.86 48.70\nAsp761@OD2 Lig@O20 2.62 44.51\nRdRp/TF2b\nPro832@O Lig@O8 2.77 26.31\nLig@O11 Tyr877@OH 2.75 24.39\nGlu811@OE1 Lig@O7 2.65 22.45\nGlu811@OE2 Lig@O7 2.65 18.89\nAsp833@OD2 Lig@O8 2.65 12.01\nAsn874@OD1 Lig@O11 2.68 8.58\nRdRp/TF2a\nAsp618@OD1 Lig@O10 2.59 38.68\nAsp618@OD1 Lig@O11 2.62 38.38\nAsp760@O Lig@O11 2.70 20.83\nAsp618@OD2 Lig@O11 2.62 16.59\nAsp618@OD2 Lig@O10 2.58 16.49\nAsp618@OD1 Lig@O15 2.67 16.37"}

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Main hydrogen bond interactions formed by RdRp with remdesivir and polyphenols along with the corresponding average distance and percentage of occupancy determined using the trajectories of production simulations.\nAcceptor Donor Avg. Distance (Å) Occupancy (%)\nRdRp/Remdesivir\nAsp760@OD2 Lig@O7 2.66 19.46\nAsp761@OD1 Lig@O7 2.65 17.70\nAsp761@OD2 Lig@O6 2.63 16.86\nAsp760@OD2 Lig@O6 2.65 16.65\nLig@O6 Ser759@OG 2.80 11.63\nAsp760@OD1 Lig@O7 2.66 10.59\nRdRp/EGCG\nAsp618@OD1 Lig@O5 2.61 30.13\nAsp618@OD1 Lig@O6 2.61 29.28\nAsp618@OD2 Lig@O5 2.61 18.25\nAsp618@OD2 Lig@O6 2.61 17.38\nAsp760@OD1 Lig@O5 2.63 16.09\nTyr455@OH Lig@O11 2.83 10.97\nRdRp/TF3\nAsp761@OD1 Lig@O11 2.61 69.84\nGlu811@O Lig@O10 2.76 58.43\nThr556@O Lig@O3 2.72 56.95\nLig@O14 Arg836@NH2 2.83 52.66\nLig@O14 Arg836@NE 2.86 48.70\nAsp761@OD2 Lig@O20 2.62 44.51\nRdRp/TF2b\nPro832@O Lig@O8 2.77 26.31\nLig@O11 Tyr877@OH 2.75 24.39\nGlu811@OE1 Lig@O7 2.65 22.45\nGlu811@OE2 Lig@O7 2.65 18.89\nAsp833@OD2 Lig@O8 2.65 12.01\nAsn874@OD1 Lig@O11 2.68 8.58\nRdRp/TF2a\nAsp618@OD1 Lig@O10 2.59 38.68\nAsp618@OD1 Lig@O11 2.62 38.38\nAsp760@O Lig@O11 2.70 20.83\nAsp618@OD2 Lig@O11 2.62 16.59\nAsp618@OD2 Lig@O10 2.58 16.49\nAsp618@OD1 Lig@O15 2.67 16.37"}

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