IntAct European Bioinformatics Institute IntAct intact http://www.ebi.ac.uk/ http://www.ebi.ac.uk/intact/query/${ac} EBI-[0-9]+|IA:[0-9]+ INTerAction database (IntAct) provides an open source database and toolkit for the storage, presentation and analysis of molecular interactions. http://www.ebi.ac.uk/intact European Bioinformatics Institute; Wellcome Trust Genome Campus; Hinxton, Cambridge; CB10 1SD; United Kingdom http://www.ebi.ac.uk/intact/ Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. International journal of biological macromolecules 2020 imex curation Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins Coronavirus - Interactions investigated in the context of Coronavirus adrianvc@unizar.es 28-Sep-2020: Contacted by IntAct-Help. Only protein-protein interactions imex curation in vitro In vitro itc isothermal titration calorimetry ITC ITC itc predetermined predetermined participant predetermined Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins adrianvc@unizar.es Accepted 2020-AUG-17 AT 08:41 BST AT 08:41 BST by KALPANAP International journal of biological macromolecules 2020 Only protein-protein interactions imex curation imex curation Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. International journal of biological macromolecules 2020 imex curation Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins Coronavirus - Interactions investigated in the context of Coronavirus adrianvc@unizar.es 28-Sep-2020: Contacted by IntAct-Help. Only protein-protein interactions imex curation in vitro In vitro protease assay protease assay predetermined predetermined participant predetermined Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins FRET based assay, with substrate Dabcyl-KTSAVLQSGFRKME-Edans peptide. A complementary fluorophore (EDANS) and quencher (DABCYL) were attached to either end of a cleavable enzyme substrate (KTSAVLQSGFRKME). Upon enzymatic cleavage of the substrate, the fluorophore and quencher are separated and emission is restored, producing a signal that is directly correlated to the activity of the enzyme. adrianvc@unizar.es Accepted 2020-AUG-17 AT 08:41 BST AT 08:41 BST by KALPANAP International journal of biological macromolecules 2020 Only protein-protein interactions imex curation imex curation Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. International journal of biological macromolecules 2020 imex curation Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins Coronavirus - Interactions investigated in the context of Coronavirus adrianvc@unizar.es 28-Sep-2020: Contacted by IntAct-Help. Only protein-protein interactions imex curation in vitro In vitro dls dynamic light scattering dls predetermined predetermined participant predetermined Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins adrianvc@unizar.es Accepted 2020-AUG-17 AT 08:41 BST AT 08:41 BST by KALPANAP International journal of biological macromolecules 2020 Only protein-protein interactions imex curation imex curation Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. International journal of biological macromolecules 2020 imex curation Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins Coronavirus - Interactions investigated in the context of Coronavirus adrianvc@unizar.es 28-Sep-2020: Contacted by IntAct-Help. Only protein-protein interactions imex curation in vitro In vitro thermal shift thermal shift binding thermal shift predetermined predetermined participant predetermined Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins adrianvc@unizar.es Accepted 2020-AUG-17 AT 08:41 BST AT 08:41 BST by KALPANAP International journal of biological macromolecules 2020 Only protein-protein interactions imex curation imex curation Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening. International journal of biological macromolecules 2020 imex curation Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins Coronavirus - Interactions investigated in the context of Coronavirus adrianvc@unizar.es 28-Sep-2020: Contacted by IntAct-Help. Only protein-protein interactions imex curation in vitro In vitro dsc differential scanning calorimetry dsc predetermined predetermined participant predetermined Abian O., Abian O., Ortega-Alarcon D., Jimenez-Alesanco A., Ceballos-Laita L., Vega S., Reyburn HT., Rizzuti B., Velazquez-Campoy A. Virus - Publications including interactions involving viral proteins adrianvc@unizar.es Accepted 2020-AUG-17 AT 08:41 BST AT 08:41 BST by KALPANAP International journal of biological macromolecules 2020 Only protein-protein interactions imex curation imex curation peptide substrate peptide peptide polypeptide oligopeptide oligopeptide polypeptide chemical synthesis Chemical synthesis (Chemical synthesis) KTSAVLQSGFRKME quercetin quercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one 3,3',4',5,7-pentahydroxyflavone 3,5,7,3',4'-Pentahydroxyflavone 3,5,7,3',4'-PENTAHYDROXYFLAVONE Quercetin sophoretin xanthaurine 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one small molecule small molecule chemical synthesis Chemical synthesis (Chemical synthesis) p0dtd1-pro_0000449623 3C-like proteinase nsp5 rep ORF1ab polyprotein 1a-1b protein protein SARS-CoV-2 SARS-CoV-2 SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 2019-nCoV SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ 3264 3569 rep-rep-111 5 8 unspecified role unspecified role neutral component neutral component purified purified C-terminus his tag his tag Hexa-His-tag 6-His-tag Histidine-tag Hexa-His-tag Histidine-tag 6-His-tag c-term range C-terminal range c-term range c-term range C-terminal range c-term range end of nsp4 sequence tag tag n-term range n-terminal range n-term range n-term range n-terminal range n-term range ecoli Escherichia coli (strain K12) 8 unspecified role unspecified role neutral component neutral component purified purified C-terminus his tag his tag Hexa-His-tag 6-His-tag Histidine-tag Hexa-His-tag Histidine-tag 6-His-tag c-term range C-terminal range c-term range c-term range C-terminal range c-term range end of nsp4 sequence tag tag n-term range n-terminal range n-term range n-term range n-terminal range n-term range ecoli Escherichia coli (strain K12) direct interaction direct interaction 3, S2 peptide substrate-rep-2 2 7 inhibitor inhibitor neutral component neutral component chemical synthesis Chemical synthesis (Chemical synthesis) 8 enzyme enzyme neutral component neutral component purified purified C-terminus his tag his tag Hexa-His-tag 6-His-tag Histidine-tag Hexa-His-tag Histidine-tag 6-His-tag c-term range C-terminal range c-term range c-term range C-terminal range c-term range end of nsp4 sequence tag tag n-term range n-terminal range n-term range n-term range n-terminal range n-term range ecoli Escherichia coli (strain K12) 6 enzyme target enzyme target substrate substrate neutral component neutral component EDANS fluorophore fluorophore c-term range C-terminal range c-term range c-term range C-terminal range c-term range Dabycl quencher dye labelled dye label dye labelled n-term range n-terminal range n-term range n-term range n-terminal range n-term range chemical synthesis Chemical synthesis (Chemical synthesis) protein cleavage protein cleavage 6 Apparent inhibition constant (Ki  = 21 μM). The "intrinsic inhibition constant" (Ki = 9.6 μM) is substrate concentration-independent and based on the assumption that the inhibitor acts through a purely competitive mechanism binding directly to the active site. peptide substrate-quercetin-1 4 7 unspecified role unspecified role neutral component neutral component chemical synthesis Chemical synthesis (Chemical synthesis) 8 unspecified role unspecified role neutral component neutral component purified purified C-terminus his tag his tag Hexa-His-tag 6-His-tag Histidine-tag Hexa-His-tag Histidine-tag 6-His-tag c-term range C-terminal range c-term range c-term range C-terminal range c-term range end of nsp4 sequence tag tag n-term range n-terminal range n-term range n-term range n-terminal range n-term range ecoli Escherichia coli (strain K12) 6 unspecified role unspecified role neutral component neutral component EDANS fluorophore fluorophore c-term range C-terminal range c-term range c-term range C-terminal range c-term range Dabycl quencher dye labelled dye label dye labelled n-term range n-terminal range n-term range n-term range n-terminal range n-term range chemical synthesis Chemical synthesis (Chemical synthesis) direct interaction direct interaction 7 Quercetin altered the thermal stability of 3CLpro causing destabilization. peptide substrate-rep-1 2 6 enzyme target enzyme target substrate substrate neutral component neutral component EDANS fluorophore fluorophore c-term range C-terminal range c-term range c-term range C-terminal range c-term range Dabycl quencher dye labelled dye label dye labelled n-term range n-terminal range n-term range n-term range n-terminal range n-term range chemical synthesis Chemical synthesis (Chemical synthesis) 8 enzyme enzyme neutral component neutral component purified purified C-terminus his tag his tag Hexa-His-tag 6-His-tag Histidine-tag Hexa-His-tag Histidine-tag 6-His-tag c-term range C-terminal range c-term range c-term range C-terminal range c-term range end of nsp4 sequence tag tag n-term range n-terminal range n-term range n-term range n-terminal range n-term range ecoli Escherichia coli (strain K12) protein cleavage protein cleavage 4, S3. pH =8.0 kcat not entered as 2 different values given peptide substrate-quercetin-2 1 7 unspecified role unspecified role neutral component neutral component chemical synthesis Chemical synthesis (Chemical synthesis) 8 unspecified role unspecified role neutral component neutral component purified purified C-terminus his tag his tag Hexa-His-tag 6-His-tag Histidine-tag Hexa-His-tag Histidine-tag 6-His-tag c-term range C-terminal range c-term range c-term range C-terminal range c-term range end of nsp4 sequence tag tag n-term range n-terminal range n-term range n-term range n-terminal range n-term range ecoli Escherichia coli (strain K12) 6 unspecified role unspecified role neutral component neutral component EDANS fluorophore fluorophore c-term range C-terminal range c-term range c-term range C-terminal range c-term range Dabycl quencher dye labelled dye label dye labelled n-term range n-terminal range n-term range n-term range n-terminal range n-term range chemical synthesis Chemical synthesis (Chemical synthesis) direct interaction direct interaction 8 Quercetin interacts with 3CLpro with a dissociation constant of 2.7 uM in the absence of NaCl, and a dissociation constant of 10 uM in the presence of NaCl 150 mM. rep-rep-112 3 8 unspecified role unspecified role neutral component neutral component purified purified C-terminus his tag his tag Hexa-His-tag 6-His-tag Histidine-tag Hexa-His-tag Histidine-tag 6-His-tag c-term range C-terminal range c-term range c-term range C-terminal range c-term range end of nsp4 sequence tag tag n-term range n-terminal range n-term range n-term range n-terminal range n-term range ecoli Escherichia coli (strain K12) direct interaction direct interaction S4 Hydrodynamic radius measurements by dynamic light scattering showed a predominant population of particles compatible with dimeric 3CLpro Hydrodynamic radius measurements by dynamic light scattering showed a predominant population of particles compatible with dimeric 3CLpro .