BIOPEP-UWM: Report

ID 222
Name Antithrombotic peptide
sequence
SPAQILQWQVLSNTVPAK
Function:
Predicted ligand of Thrombin (EC 3.4.21.5) (MEROPS ID: S01.217) (PDB code: 2BVR)
 
Number of residues
18
Activity code
at
Activity :
antithrombotic
Chemical mass 1980.2616 Monoisotopic mass 1979.0806
EC50 :
0.00 µM


Bibliographic data:
Authors
Tu M., Feng L., Wang Z., Qiao M., Shahidi F., Lu W., Du M.
Title
Sequence analysis and molecular docking of antithrombotic peptides from casein hydrolysate by trypsin digestion. J. Funct. Foods, 32, 313–323, 2017
Year Source
2017 Journal


Additional information:
BIOPEP-UWM Virtual database


SMILES: N[C@@]([H])(CO)C(=O)N1[C@@]([H])(CCC1)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CCC(=O)N)C(=O)N[C@@]([H])([C@]([H])(CC)C)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CCC(=O)N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@@]([H])(CCC(=O)N)C(=O)N[C@@]([H])(C(C)C)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])(CC(=O)N)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@]([H])(C(C)C)C(=O)N1[C@@]([H])(CCC1)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CCCCN)C(=O)O

InChI=1S/C90H146N24O26/c1-14-46(10)71(111-77(126)55(27-30-66(94)119)100-73(122)47(11)98-83(132)63-24-19-33-113(63)88(137)52(92)40-115)86(135)107-58(35-42(2)3)78(127)101-54(26-29-65(93)118)75(124)104-60(37-50-39-97-53-22-16-15-21-51(50)53)80(129)102-56(28-31-67(95)120)76(125)109-69(44(6)7)85(134)106-59(36-43(4)5)79(128)108-62(41-116)82(131)105-61(38-68(96)121)81(130)112-72(49(13)117)87(136)110-70(45(8)9)89(138)114-34-20-25-64(114)84(133)99-48(12)74(123)103-57(90(139)140)23-17-18-32-91/h15-16,21-22,39,42-49,52,54-64,69-72,97,115-117H,14,17-20,23-38,40-41,91-92H2,1-13H3,(H2,93,118)(H2,94,119)(H2,95,120)(H2,96,121)(H,98,132)(H,99,133)(H,100,122)(H,101,127)(H,102,129)(H,103,123)(H,104,124)(H,105,131)(H,106,134)(H,107,135)(H,108,128)(H,109,125)(H,110,136)(H,111,126)(H,112,130)(H,139,140)/t46-,47-,48-,49+,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-/m0/s1

InChIKey=GBMWXPNUZHRVIR-LJLDRPHWSA-N


Bioactivity predicted using molecular docking


Database reference:
DFBP: ID DFBPANTH0145