PPIRE02820

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 3CVLri-2
Peptide_Sequence wqpqveisqspwahpsr
Peptide_Length 17
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Chemical_Modification D-amino acid residues
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Acetyl
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2033.23
Aliphatic_Index 45.88235
Aromaticity 0.11765
Average_Rotatable_Bonds 3.41176
Charge_at_pH_7 0.09067
Isoelectric_Point 7.55131
Number_of_Hydrogen_Bond_Acceptors 27
Number_of_Hydrogen_Bond_Donors 28
Topological_Polar_Surface_Area 851.97000
X_logP_energy -8.28903
Interaction Information
Affinity IC50=9.09 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