PPIRE02819

Target Protein Information
Protein_Name Replicase polyprotein 1a
Protein_Sequence MSTSSSILDIPSKMFRILKNNTRETEQHLSSSTLDLISKSQLLAQCFDTQEIMASLSKTVRSILESQNLEHKSTLTPYNSSQSLQLLVMNTSCTQFKWTTGSTSSVKALLEKELCRGLVPLNDITPKSNYVELSLLTPSILIGNETSTTTTLPEIPLDMEQSIISCVENTLLKEVQALSGQESCQEYFLSANYQSLIPPQVLLNLMKMSSVVDLSPLTLPNTRLWLKLSPFHGGTSVSYATQIKGYANCARREEKCLKNRLTKKQKNQEKGSFDARSVITLGGKMYRYKVVVLRCEDQSDNLSELQFEPQVEYTMDMVPHCWKELVKKRLIRAKGTWDLSCVEDLDLDHVEVRGDSLLHRSSVVHDLTSIVDDTLQEKLFSRTWLRQSLKYSGNILQRLSSLFATEGLKKITLVNSDITPVQVGDKWLNFVDFGKSTVFFVKTLNNIHLAMTRQRESCNYIHEKFGRVRWLGAKPEQGAIVKVFAWCLNKKEFKFRDNQLKQYVCRQGVIKHEPCEYLNVEVLDEFVALNNDLNCVQKIKTYLAAYFGLKKVKLTQKNFMTPLITKKQELVFQPCNCPNHQFYVAQFDKHVTLGLGRKDGILFAEQVPSYAIILAVGFGTVETQLVTHYYSEMRRVYHPLDFQSNTFVFDHQGVMLEDISPADYNDVGEEDYQLEYSGGFDQPFQNYHSDDEDQAFPDFEDERHPDEENWARPIISSGESSVVSSRPSSPLVYSSLVPVASPFGYMNGIRVFDICLADDLDFLQIHGQCPCARCKGLYFYQPIRPRGFTIFENVVEFFSFVEKCEVFEEIGPFFKMIEYSMLYNEYNIFYGLGKKIYQSDLVLPVKHLDQLWKRAQLDIDVVSEFENFKNSLQNINNVVYIAPYFNDQGEWNDIFDGYEFNLNDNQFWFQAKPVYDLVCYIYQGFFSDSRPLEKLYQKLCLDYHTSAMLHTQTHLKYCYVALLHSERAFQMSINLDSLDNEQLHFLATMGMGDASLVGPTYLSEYHSNFNWYSIMSKACHYVKLEQLVGLTYQEKRLMILSRVQEFYEQQHRGPIQLILSPLKVVNLPPITCTEGYCYQPVTRLFDTCVMPDIMKKLSRKRTSVSDVFGILADYFKRTLSYRCFKVHEFCGIERQQEFSDMTTLKLVTDWCQDTYYFYNEYATMTDVEPKVQVSSDYYLKIPSEVVEHIRQFLPHNVNVGLMNYVSSNCDFDQCKFEFCLSGKGYVLGNMFFNRCAIQYVKTNLFIVLFKSRPLLYITQESIYLSDFNVLQAQCLTGEFCLDFEPVQGKTLFGVYFTNGQRYGQQWETLPRFSLKPLNSPRKRVPTQPFEELAEVCIFKQKLKLTQLHNDCSVTPRVCSIPQTITATFQPYYCLENFYGVKAPKVIVSGHLATHYVKLTHKISKCVLVTKLAVARAFYFTPTSMGSHYHLDPMEGISFGKRATVQFEPVGLIKDVNLLVYQFGSHVSIQFFPEAPCIVADGHYPSKYSGVWLGYLPSVEECKIAQVNHRVYVPTILRTSKSAPFHIIQNGDMGRGPITVTYHYAKNFDNKSLTPMFKMFQQVFEKSKDDIFKAFNTMSLEQKKVLSHFCGEFDEAYTLQTMSDEISFESSAYPDVVACSLAYILGYEMCLTVKVNAKNEKLDIGSQCERVFVDYDVKKNEWTLSPEEGEDSDDNLDLPFEQYYEFKIGQTNVVLVQDDFKSVFEFLKSEQGVDYVVNPANSQLKHGGGIAKVISCMCGPKLQAWSNNYITKNKTVPVTKAIKSPGFQLGKKVNIIHAVGPRVSDGDVFQKLDQAWRSVFDLCEDQHTILTSMLSTGIFGCTVNDSFNTFLSNVARLDKSLVVFVVTNMVEQYNQAFAVIKMYQQYHGLPNFGNTCWFNALYQLLKSFSEKEQCVNDLLNCFDDFYDCPTSQCVEWVCEQLGVQFGQQQDAVEMLMKVFDVFKCDVRVGFDCLSRLQQVNCGFCVEVPAQAVLMFSGKDQCGHWTAARKIVDKWYTFDDNHVVQKDPVWQNVVLVLRDRGIFRSADFERKPARRRRVSHRVPRDTLSQDAITYIEDLRFSSGTCLSRYFVESVESFVSGDNVSEVSDEQTCVEVAIEESDGHVEQICQSSVDCVGMPESFQFTFSMPLQTFVQECDQKCEDDFSQEHVECDQQFEPVEQVGQGGQQDGQVDQQIKESEQVVEPSAPSGQESPQALLQQVVDEVVYQIEQVKCDQKQDQDSVQCDEIEEINSRGEQTVQQQLQPILGHDLNENEGPTLSVGAGKLVRCRSLAVTESNLSTSNTIFVWSEVLTHQYIGFKTDLMGLTYNIKFKLICYVLFLWFGVLCCTSHNTPFYMRLCIYLVLLWLSLMIWNASQINVKTGWNELYVLKLLTSIKLPNIVKFRCELVQWFVLKCLFVSFYVYDYVVKVCVSIFQMPQLRPFTWPFIKLGFVDTFLSHHILAFPEKVANQSTLPTCGDKRYYVYVPSWCRASFTSLVMRARELTSTGRSKTLDNWHYQCCSKTAKPLSCFNVREFVFDQDCKHEAYGFLSSLCVYLLFYSGFLTFWLPLFCYYYVLFMCTFKNLPVDITKPIKWTVLQQVVNDVLSLVTKPLFGRPVCPPLTTYLTSTTADEAVKVSRSLLGRFCTPLGFQQPVMNVENGVTVSNFGFFNPLMWPLFVVVLLDNRFIWFFNVLSYVMMPVFVIILFYFYLKKICGCINFKGLSKCCTKHFNQFSKPLVAAGVHGNRTNFTYQPMQEHWCDRHSWYCPKEEHYMTPDMAVYIKNYYNLACAPTADLVWCDYTKSAPTMTWSNFKYSSYKAKETVLCAPSSHADSMLMAWYALLHNVRFTVNPNVVDLPPAVNTIYVSSDSEDSVQDKSQPDVKLRPKKPKGNFKKQSVAYFSREPVDIWYYTTLVIVMGVLFMFMYSCLMVGQYVVMPRDKFFGVNPTGYSYVNAPPYLHAAPPVLQNSDGMILATQLKVPSITYSVYRLLSGHLYFTKLIVSDNECTPPFGAARLSNEFSCNGFTYVLPAHLRFFNRYVMLIHPDQLHMLPFEVEYGSHTRVCYTTGSNSVECLPTFEIISPYVFVFIVVIFTVIFLILIRLYIVMYSYFKVFTYVVFKLLFVNIIMVLFVVCLPPLVPGVVFVLALWLCDSVMFLLYLAFLSLFILPWFYVLFFLFMVGGFVFWWMMRSADVVHLTTDGLTFNGTFEQISKCVFPLNPLIVNRMLLDCQMSHSDLVEKSKLKTTEGKLANEMMKVFMTGETSYYQPSNFSFQSVFSKATSPFTLHARPPMPMFKLYVHFTGSCVGSTSTGTGFAIDDNTIVTAKHLFEYDDLKPTHVSVEIVTRSHSARSASIIWKEPDVKGWTFKGENAYIQVENLKDFYIEDFKYLPFQQIEKDFYKRMEPVTIYSVKYGSEFATQAWQTVNGHFVCYNTEGGDSGAPLVCNGRIVGVHQGLCDNFKTTLASDFEGKMMTEVKGHHVDPPVYYKPIIISAAYNKFVAGEDSSVGDGKNYHKFENEDFACMCKELESVTFGDQLRRYCYNLPQFLEPLQYFHVPSFWQPFKKQSVSNNVSWVVEHLHFIFSIYFLICDFVAYWWLDDPFSVVLPLFFIVQLLSTVFLKNVLFWTTSYLITLAVTFYIHSEVAESMFLLGFLSDRVVNRMSLIIVVAIMCLFVVVRVVVNVKRAIFVFVVSVVLIFVHICLGIVQFNSFVNVVLFDVYAVFTALLTPQPVVAIIMLLLFDTKMLMSFAFIVIVLSFRVFKDYKFVKVLHNFCNFDFVLSQVSLFRYRHRNQGNDPTHYEALWLFLKELYYGIQDAKYEVFSPQAGSYNVKFLTDMTEQDQLEAVEQVQRRLQRFNIVQDKASPRLVLYSKTIEFIKDQIQQQRAVGANPFIITTLTSNDIGLDNVEVHNPANFKPEDLQAHMWFFSKSPVFIGQVPIPTNVQTAAVLDTTYNCQDLTADEKNNVAATLQIQNAAITLSLFEKCTQFLESELGEVPTLMWQAEDVADIKHLESQIENLRKVLDGMQFGTTEYKATRKQLNICQSQLDQAKAFERKLAKFLEKVDQQQAITNETAKQLSAFKNLVKQVYESYMSSLKVKVLEANDASCLLTSTDLPRKLVLMRPITGVDGIKIVEKANGCEITAFGTTFNTGHGSNLAGLAYSTTQPLSAYPFIFNLEGIFKQQANIGYKTVECNMSSHNGSVLYKGKVVAVPSDDNPDFVVCGKGYKLDCGINVLMIPSIVRYITLNLTDHLQKQSLKPRRRLQYRQQGVRLGGVNLGEHQAFSNELISTVGYTTWVSSTVCRDNTHKHPWFVQIPVNEKDPEWFMHNTQLKDNQWVVDLKPTHWLVNADTGEQLFALSLTDEQALKAEAILQKWSPITQDVECWFKDLKGYYTVSGFQPLWPVCPVNICNVRLDPVFKPQSIVYADDPTHFLSLPVVNKNFLAAFYDLQEGFPGKKQVAPHISLTMLKLSDEDIEKVEDILDEMVLPNSWVTITNPHMMGKHYVCDVEGLDSLHDEVVSVLREHGIACDQKRLWKPHLTIGELNDVSFDKFKDFAISCKLEDCDFVKLGAPKANARYEFITTLPLGDLNC
Organism_Source Berne virus
Functional_Classification Enzyme
Cellular_Localization Cytoplasm
Gene_Names None
UniProt_ID P0C6F3
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name 3CVL-7
Peptide_Sequence TVAPLHAHYWDVEERH
Peptide_Length 16
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1960.14
Aliphatic_Index 73.12500
Aromaticity 0.12500
Average_Rotatable_Bonds 3.56250
Charge_at_pH_7 -1.72615
Isoelectric_Point 6.21096
Number_of_Hydrogen_Bond_Acceptors 26
Number_of_Hydrogen_Bond_Donors 28
Topological_Polar_Surface_Area 807.12000
X_logP_energy -5.00753
Interaction Information
Affinity IC50=0.98 uM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Affinity ligand
Structure
Reference Information
Document_Type Research Articles
Title Discovery of All-d-Peptide Inhibitors of SARS-CoV-2 3C-like Protease.
Release_Year 2023
PMID 36647580
DOI 10.1021/acschembio.2c00735