BIOPEP-UWM: Report

ID 157
Name Antiviral peptide
sequence
LSTAADMQGVVTDGMASGLDKDYLKPDD
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
28
Activity code
avi
Activity :
antiviral
Chemical mass 2914.1734 Monoisotopic mass 2912.3372
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)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CC(=O)O)C(=O)N[C@@]([H])(CCCCN)C(=O)N[C@@]([H])(CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CCCCN)C(=O)N1[C@@]([H])(CCC1)C(=O)N[C@@]([H])(CC(=O)O)C(=O)N[C@@]([H])(CC(=O)O)C(=O)O

InChI=1S/C122H197N31O47S2/c1-54(2)39-66(125)101(178)148-82(53-155)115(192)151-96(62(14)156)119(196)132-59(11)98(175)130-60(12)99(176)139-76(44-89(165)166)111(188)137-70(33-38-202-17)107(184)136-68(30-31-84(126)159)102(179)127-51-87(162)149-94(57(7)8)117(194)150-95(58(9)10)118(195)152-97(63(15)157)120(197)145-75(43-88(163)164)103(180)128-49-85(160)133-69(32-37-201-16)105(182)131-61(13)100(177)147-81(52-154)104(181)129-50-86(161)134-72(40-55(3)4)108(185)143-77(45-90(167)168)112(189)135-67(23-18-20-34-123)106(183)142-78(46-91(169)170)113(190)141-74(42-64-26-28-65(158)29-27-64)110(187)140-73(41-56(5)6)109(186)138-71(24-19-21-35-124)121(198)153-36-22-25-83(153)116(193)144-79(47-92(171)172)114(191)146-80(122(199)200)48-93(173)174/h26-29,54-63,66-83,94-97,154-158H,18-25,30-53,123-125H2,1-17H3,(H2,126,159)(H,127,179)(H,128,180)(H,129,181)(H,130,175)(H,131,182)(H,132,196)(H,133,160)(H,134,161)(H,135,189)(H,136,184)(H,137,188)(H,138,186)(H,139,176)(H,140,187)(H,141,190)(H,142,183)(H,143,185)(H,144,193)(H,145,197)(H,146,191)(H,147,177)(H,148,178)(H,149,162)(H,150,194)(H,151,192)(H,152,195)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,199,200)/t59-,60-,61-,62+,63+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,94-,95-,96-,97-/m0/s1

InChIKey=RFGPECAMUVWTJN-AWHPYGDNSA-N


Bioactivity predicted using molecular docking


Database reference: