PPIRE02817

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-2
Peptide_Sequence SPHGWPSQSIEVQPQW
Peptide_Length 16
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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 1863.02
Aliphatic_Index 42.50000
Aromaticity 0.12500
Average_Rotatable_Bonds 3.25000
Charge_at_pH_7 -0.90933
Isoelectric_Point 5.36351
Number_of_Hydrogen_Bond_Acceptors 25
Number_of_Hydrogen_Bond_Donors 24
Topological_Polar_Surface_Area 760.97000
X_logP_energy -7.42560
Interaction Information
Affinity IC50=4.9 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