BIOPEP-UWM: Report

ID 158
Name Antiviral peptide
sequence
LSTAADMQGVVTDGMASG
Function:
Predicted ligand of SARS-CoV-2 main protease (EC 3.4.22.69) (MEROPS ID: C30.007) (PDB: 6M03) and papain-like protease (EC 3.4.19.12) (MEROPS ID: C16.009) (PDB: 6W9C)
 
Number of residues
18
Activity code
avi
Activity :
antiviral
Chemical mass 1710.8788 Monoisotopic mass 1709.7573
EC50 :
0.00 µM


Bibliographic data:
Authors
Sasidharan S., Selvaraj C., Singh S. K., Dubey V. K., Kumar S., Fialho A. M., Saudagar P.
Title
Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulation. J. Biomol. Struct. Dyn. https://doi.org/10.1080/07391102.2020.1787864, 2020
Year Source
2020 Journal


Additional information:
BIOPEP-UWM Virtual database


SMILES: N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CC(=O)O)C(=O)N[C@@]([H])(CCSC)C(=O)N[C@@]([H])(CCC(=O)N)C(=O)NCC(=O)N[C@@]([H])(C(C)C)C(=O)N[C@@]([H])(C(C)C)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@]([H])(CC(=O)O)C(=O)NCC(=O)N[C@@]([H])(CCSC)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CO)C(=O)NCC(=O)O

InChI=1S/C68H115N19O28S2/c1-28(2)20-36(69)57(104)83-43(27-89)64(111)86-52(34(10)90)67(114)76-31(7)54(101)74-32(8)55(102)80-41(22-48(97)98)63(110)79-39(17-19-117-13)62(109)78-37(14-15-44(70)92)58(105)71-24-46(94)84-50(29(3)4)65(112)85-51(30(5)6)66(113)87-53(35(11)91)68(115)81-40(21-47(95)96)59(106)72-23-45(93)77-38(16-18-116-12)61(108)75-33(9)56(103)82-42(26-88)60(107)73-25-49(99)100/h28-43,50-53,88-91H,14-27,69H2,1-13H3,(H2,70,92)(H,71,105)(H,72,106)(H,73,107)(H,74,101)(H,75,108)(H,76,114)(H,77,93)(H,78,109)(H,79,110)(H,80,102)(H,81,115)(H,82,103)(H,83,104)(H,84,94)(H,85,112)(H,86,111)(H,87,113)(H,95,96)(H,97,98)(H,99,100)/t31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,50-,51-,52-,53-/m0/s1

InChIKey=CAUGPAIIRFUYGG-GUDQYLOESA-N


Bioactivity predicted using molecular docking


Database reference: