BIOPEP-UWM: Report

ID 193
Name Antithrombotic peptide
sequence
RELEELNVPGEIVESLSSSEESITR
Function:
Predicted ligand of Thrombin (EC 3.4.21.5) (MEROPS ID: S01.217) (PDB code: 2BVR)
 
Number of residues
25
Activity code
at
Activity :
antithrombotic
Chemical mass 2802.9865 Monoisotopic mass 2801.3883
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])(CCCNC(=N)N)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CC(=O)N)C(=O)N[C@@]([H])(C(C)C)C(=O)N1[C@@]([H])(CCC1)C(=O)NCC(=O)N[C@@]([H])(CCC(=O)O)C(=O)N[C@@]([H])([C@]([H])(CC)C)C(=O)N[C@@]([H])(C(C)C)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)N[C@@]([H])(CCC(=O)O)C(=O)N[C@@]([H])(CO)C(=O)N[C@@]([H])([C@]([H])(CC)C)C(=O)N[C@@]([H])([C@]([H])(O)C)C(=O)N[C@@]([H])(CCCNC(=N)N)C(=O)O

InChI=1S/C117H196N32O47/c1-16-56(13)89(146-99(179)60(24-31-80(158)159)127-79(157)45-126-109(189)77-23-20-40-149(77)114(194)88(55(11)12)145-103(183)71(44-78(119)156)138-101(181)69(42-52(5)6)136-96(176)64(28-35-84(166)167)129-93(173)62(26-33-82(162)163)131-100(180)68(41-51(3)4)135-95(175)61(25-32-81(160)161)128-92(172)59(118)21-18-38-124-116(120)121)111(191)144-87(54(9)10)110(190)133-66(30-37-86(170)171)98(178)139-73(47-151)105(185)137-70(43-53(7)8)102(182)141-74(48-152)106(186)143-75(49-153)107(187)142-72(46-150)104(184)132-63(27-34-83(164)165)94(174)130-65(29-36-85(168)169)97(177)140-76(50-154)108(188)147-90(57(14)17-2)112(192)148-91(58(15)155)113(193)134-67(115(195)196)22-19-39-125-117(122)123/h51-77,87-91,150-155H,16-50,118H2,1-15H3,(H2,119,156)(H,126,189)(H,127,157)(H,128,172)(H,129,173)(H,130,174)(H,131,180)(H,132,184)(H,133,190)(H,134,193)(H,135,175)(H,136,176)(H,137,185)(H,138,181)(H,139,178)(H,140,177)(H,141,182)(H,142,187)(H,143,186)(H,144,191)(H,145,183)(H,146,179)(H,147,188)(H,148,192)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,195,196)(H4,120,121,124)(H4,122,123,125)/t56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,87-,88-,89-,90-,91-/m0/s1

InChIKey=MJGHKQPXASTIRF-LFFNKVJGSA-N


Bioactivity predicted using molecular docking


Database reference:
DFBP: ID DFBPANTH0132