PMC:7441777 / 33634-35489
Annnotations
LitCovid-PD-MONDO
{"project":"LitCovid-PD-MONDO","denotations":[{"id":"T71","span":{"begin":130,"end":138},"obj":"Disease"}],"attributes":[{"id":"A71","pred":"mondo_id","subj":"T71","obj":"http://purl.obolibrary.org/obo/MONDO_0005091"}],"text":"Table 5. 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 −0.48 −0.40 −0.88\nVal557 −0.65 −0.16 0.17 −0.24 −0.65 −0.23 −0.88\nRdRp/TF2b\nHis816 −3.00 −0.81 1.69 −0.32 −1.63 −0.81 −2.44\nAsp833 −1.29 −0.23 0.46 −0.18 −0.21 −1.03 −1.24\nTyr877 −0.92 −2.06 2.06 −0.27 −0.43 −0.76 −1.19\nGlu811 0.22 −9.24 8.11 −0.13 −2.07 1.03 −1.04\nHis810 −1.88 −0.41 1.66 −0.34 −0.10 −0.85 −0.95\nTyr831 −1.51 −0.36 1.19 −0.13 −0.21 −0.60 −0.81\nAsn815 −0.60 −0.27 0.09 −0.01 −0.25 −0.54 −0.79\nRdRp/TF2a\nAsp618 2.63 −20.71 13.40 −0.17 −4.84 −0.01 −4.85\nArg553 −3.80 −6.52 7.55 −0.69 −2.68 −0.78 −3.46\nLys551 −2.23 −0.80 2.23 −0.45 −0.84 −0.41 −1.25\nArg555 −1.33 −0.62 1.05 −0.27 −1.12 −0.05 −1.17\nGlu167 0.42 −6.82 5.92 −0.12 −0.61 0.01 −0.60"}
LitCovid-PD-CLO
{"project":"LitCovid-PD-CLO","denotations":[{"id":"T203","span":{"begin":10,"end":13},"obj":"http://purl.obolibrary.org/obo/CLO_0008190"}],"text":"Table 5. 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 −0.48 −0.40 −0.88\nVal557 −0.65 −0.16 0.17 −0.24 −0.65 −0.23 −0.88\nRdRp/TF2b\nHis816 −3.00 −0.81 1.69 −0.32 −1.63 −0.81 −2.44\nAsp833 −1.29 −0.23 0.46 −0.18 −0.21 −1.03 −1.24\nTyr877 −0.92 −2.06 2.06 −0.27 −0.43 −0.76 −1.19\nGlu811 0.22 −9.24 8.11 −0.13 −2.07 1.03 −1.04\nHis810 −1.88 −0.41 1.66 −0.34 −0.10 −0.85 −0.95\nTyr831 −1.51 −0.36 1.19 −0.13 −0.21 −0.60 −0.81\nAsn815 −0.60 −0.27 0.09 −0.01 −0.25 −0.54 −0.79\nRdRp/TF2a\nAsp618 2.63 −20.71 13.40 −0.17 −4.84 −0.01 −4.85\nArg553 −3.80 −6.52 7.55 −0.69 −2.68 −0.78 −3.46\nLys551 −2.23 −0.80 2.23 −0.45 −0.84 −0.41 −1.25\nArg555 −1.33 −0.62 1.05 −0.27 −1.12 −0.05 −1.17\nGlu167 0.42 −6.82 5.92 −0.12 −0.61 0.01 −0.60"}
LitCovid-PD-CHEBI
{"project":"LitCovid-PD-CHEBI","denotations":[{"id":"T462","span":{"begin":84,"end":94},"obj":"Chemical"},{"id":"T463","span":{"begin":96,"end":100},"obj":"Chemical"},{"id":"T464","span":{"begin":102,"end":105},"obj":"Chemical"},{"id":"T465","span":{"begin":506,"end":510},"obj":"Chemical"},{"id":"T466","span":{"begin":788,"end":791},"obj":"Chemical"}],"attributes":[{"id":"A462","pred":"chebi_id","subj":"T462","obj":"http://purl.obolibrary.org/obo/CHEBI_145994"},{"id":"A463","pred":"chebi_id","subj":"T463","obj":"http://purl.obolibrary.org/obo/CHEBI_4806"},{"id":"A464","pred":"chebi_id","subj":"T464","obj":"http://purl.obolibrary.org/obo/CHEBI_136608"},{"id":"A465","pred":"chebi_id","subj":"T465","obj":"http://purl.obolibrary.org/obo/CHEBI_4806"},{"id":"A466","pred":"chebi_id","subj":"T466","obj":"http://purl.obolibrary.org/obo/CHEBI_136608"}],"text":"Table 5. 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 −0.48 −0.40 −0.88\nVal557 −0.65 −0.16 0.17 −0.24 −0.65 −0.23 −0.88\nRdRp/TF2b\nHis816 −3.00 −0.81 1.69 −0.32 −1.63 −0.81 −2.44\nAsp833 −1.29 −0.23 0.46 −0.18 −0.21 −1.03 −1.24\nTyr877 −0.92 −2.06 2.06 −0.27 −0.43 −0.76 −1.19\nGlu811 0.22 −9.24 8.11 −0.13 −2.07 1.03 −1.04\nHis810 −1.88 −0.41 1.66 −0.34 −0.10 −0.85 −0.95\nTyr831 −1.51 −0.36 1.19 −0.13 −0.21 −0.60 −0.81\nAsn815 −0.60 −0.27 0.09 −0.01 −0.25 −0.54 −0.79\nRdRp/TF2a\nAsp618 2.63 −20.71 13.40 −0.17 −4.84 −0.01 −4.85\nArg553 −3.80 −6.52 7.55 −0.69 −2.68 −0.78 −3.46\nLys551 −2.23 −0.80 2.23 −0.45 −0.84 −0.41 −1.25\nArg555 −1.33 −0.62 1.05 −0.27 −1.12 −0.05 −1.17\nGlu167 0.42 −6.82 5.92 −0.12 −0.61 0.01 −0.60"}
LitCovid-PubTator
{"project":"LitCovid-PubTator","denotations":[{"id":"821","span":{"begin":211,"end":215},"obj":"Gene"},{"id":"822","span":{"begin":501,"end":505},"obj":"Gene"},{"id":"823","span":{"begin":783,"end":787},"obj":"Gene"},{"id":"824","span":{"begin":1179,"end":1183},"obj":"Gene"},{"id":"825","span":{"begin":1184,"end":1188},"obj":"Gene"},{"id":"826","span":{"begin":1572,"end":1576},"obj":"Gene"},{"id":"827","span":{"begin":216,"end":226},"obj":"Chemical"},{"id":"833","span":{"begin":116,"end":120},"obj":"Gene"},{"id":"834","span":{"begin":141,"end":145},"obj":"Gene"},{"id":"835","span":{"begin":130,"end":140},"obj":"Species"},{"id":"836","span":{"begin":84,"end":94},"obj":"Chemical"},{"id":"837","span":{"begin":96,"end":100},"obj":"Chemical"}],"attributes":[{"id":"A821","pred":"tao:has_database_id","subj":"821","obj":"Gene:43740578"},{"id":"A822","pred":"tao:has_database_id","subj":"822","obj":"Gene:43740578"},{"id":"A823","pred":"tao:has_database_id","subj":"823","obj":"Gene:43740578"},{"id":"A824","pred":"tao:has_database_id","subj":"824","obj":"Gene:43740578"},{"id":"A825","pred":"tao:has_database_id","subj":"825","obj":"Gene:2959"},{"id":"A826","pred":"tao:has_database_id","subj":"826","obj":"Gene:43740578"},{"id":"A827","pred":"tao:has_database_id","subj":"827","obj":"MESH:C000606551"},{"id":"A833","pred":"tao:has_database_id","subj":"833","obj":"Gene:2959"},{"id":"A834","pred":"tao:has_database_id","subj":"834","obj":"Gene:43740578"},{"id":"A835","pred":"tao:has_database_id","subj":"835","obj":"Tax:2697049"},{"id":"A836","pred":"tao:has_database_id","subj":"836","obj":"MESH:C000606551"},{"id":"A837","pred":"tao:has_database_id","subj":"837","obj":"MESH:C045651"}],"namespaces":[{"prefix":"Tax","uri":"https://www.ncbi.nlm.nih.gov/taxonomy/"},{"prefix":"MESH","uri":"https://id.nlm.nih.gov/mesh/"},{"prefix":"Gene","uri":"https://www.ncbi.nlm.nih.gov/gene/"},{"prefix":"CVCL","uri":"https://web.expasy.org/cellosaurus/CVCL_"}],"text":"Table 5. 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 −0.48 −0.40 −0.88\nVal557 −0.65 −0.16 0.17 −0.24 −0.65 −0.23 −0.88\nRdRp/TF2b\nHis816 −3.00 −0.81 1.69 −0.32 −1.63 −0.81 −2.44\nAsp833 −1.29 −0.23 0.46 −0.18 −0.21 −1.03 −1.24\nTyr877 −0.92 −2.06 2.06 −0.27 −0.43 −0.76 −1.19\nGlu811 0.22 −9.24 8.11 −0.13 −2.07 1.03 −1.04\nHis810 −1.88 −0.41 1.66 −0.34 −0.10 −0.85 −0.95\nTyr831 −1.51 −0.36 1.19 −0.13 −0.21 −0.60 −0.81\nAsn815 −0.60 −0.27 0.09 −0.01 −0.25 −0.54 −0.79\nRdRp/TF2a\nAsp618 2.63 −20.71 13.40 −0.17 −4.84 −0.01 −4.85\nArg553 −3.80 −6.52 7.55 −0.69 −2.68 −0.78 −3.46\nLys551 −2.23 −0.80 2.23 −0.45 −0.84 −0.41 −1.25\nArg555 −1.33 −0.62 1.05 −0.27 −1.12 −0.05 −1.17\nGlu167 0.42 −6.82 5.92 −0.12 −0.61 0.01 −0.60"}
LitCovid-sentences
{"project":"LitCovid-sentences","denotations":[{"id":"T314","span":{"begin":0,"end":8},"obj":"Sentence"},{"id":"T315","span":{"begin":10,"end":146},"obj":"Sentence"},{"id":"T316","span":{"begin":147,"end":210},"obj":"Sentence"},{"id":"T317","span":{"begin":211,"end":226},"obj":"Sentence"},{"id":"T318","span":{"begin":227,"end":282},"obj":"Sentence"},{"id":"T319","span":{"begin":283,"end":336},"obj":"Sentence"},{"id":"T320","span":{"begin":337,"end":391},"obj":"Sentence"},{"id":"T321","span":{"begin":392,"end":446},"obj":"Sentence"},{"id":"T322","span":{"begin":447,"end":500},"obj":"Sentence"},{"id":"T323","span":{"begin":501,"end":510},"obj":"Sentence"},{"id":"T324","span":{"begin":511,"end":564},"obj":"Sentence"},{"id":"T325","span":{"begin":565,"end":618},"obj":"Sentence"},{"id":"T326","span":{"begin":619,"end":673},"obj":"Sentence"},{"id":"T327","span":{"begin":674,"end":727},"obj":"Sentence"},{"id":"T328","span":{"begin":728,"end":782},"obj":"Sentence"},{"id":"T329","span":{"begin":783,"end":791},"obj":"Sentence"},{"id":"T330","span":{"begin":792,"end":847},"obj":"Sentence"},{"id":"T331","span":{"begin":848,"end":904},"obj":"Sentence"},{"id":"T332","span":{"begin":905,"end":959},"obj":"Sentence"},{"id":"T333","span":{"begin":960,"end":1014},"obj":"Sentence"},{"id":"T334","span":{"begin":1015,"end":1069},"obj":"Sentence"},{"id":"T335","span":{"begin":1070,"end":1123},"obj":"Sentence"},{"id":"T336","span":{"begin":1124,"end":1178},"obj":"Sentence"},{"id":"T337","span":{"begin":1179,"end":1188},"obj":"Sentence"},{"id":"T338","span":{"begin":1189,"end":1243},"obj":"Sentence"},{"id":"T339","span":{"begin":1244,"end":1298},"obj":"Sentence"},{"id":"T340","span":{"begin":1299,"end":1353},"obj":"Sentence"},{"id":"T341","span":{"begin":1354,"end":1406},"obj":"Sentence"},{"id":"T342","span":{"begin":1407,"end":1461},"obj":"Sentence"},{"id":"T343","span":{"begin":1462,"end":1516},"obj":"Sentence"},{"id":"T344","span":{"begin":1517,"end":1571},"obj":"Sentence"},{"id":"T345","span":{"begin":1572,"end":1581},"obj":"Sentence"},{"id":"T346","span":{"begin":1582,"end":1637},"obj":"Sentence"},{"id":"T347","span":{"begin":1638,"end":1692},"obj":"Sentence"},{"id":"T348","span":{"begin":1693,"end":1747},"obj":"Sentence"},{"id":"T349","span":{"begin":1748,"end":1802},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"text":"Table 5. 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 −0.48 −0.40 −0.88\nVal557 −0.65 −0.16 0.17 −0.24 −0.65 −0.23 −0.88\nRdRp/TF2b\nHis816 −3.00 −0.81 1.69 −0.32 −1.63 −0.81 −2.44\nAsp833 −1.29 −0.23 0.46 −0.18 −0.21 −1.03 −1.24\nTyr877 −0.92 −2.06 2.06 −0.27 −0.43 −0.76 −1.19\nGlu811 0.22 −9.24 8.11 −0.13 −2.07 1.03 −1.04\nHis810 −1.88 −0.41 1.66 −0.34 −0.10 −0.85 −0.95\nTyr831 −1.51 −0.36 1.19 −0.13 −0.21 −0.60 −0.81\nAsn815 −0.60 −0.27 0.09 −0.01 −0.25 −0.54 −0.79\nRdRp/TF2a\nAsp618 2.63 −20.71 13.40 −0.17 −4.84 −0.01 −4.85\nArg553 −3.80 −6.52 7.55 −0.69 −2.68 −0.78 −3.46\nLys551 −2.23 −0.80 2.23 −0.45 −0.84 −0.41 −1.25\nArg555 −1.33 −0.62 1.05 −0.27 −1.12 −0.05 −1.17\nGlu167 0.42 −6.82 5.92 −0.12 −0.61 0.01 −0.60"}