CHEBI:60738 - N-Ac-Asp-N6-lipoyl-KATIGFEVQEE

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ChEBI Name N-Ac-Asp-N6-lipoyl-KATIGFEVQEE
ChEBI ID CHEBI:60738
ChEBI ASCII Name N-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE
Definition A polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nα-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C69H106N14O25S2
Net Charge 0
Average Mass 1595.78900
Monoisotopic Mass 1594.68950
InChI InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1
InChIKey WMAHEKVCPDZYKL-IRZIGCQNSA-N
SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): epitope
The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing N-Ac-Asp-N6-lipoyl-KATIGFEVQEE (CHEBI:60738) has role epitope (CHEBI:53000)
N-Ac-Asp-N6-lipoyl-KATIGFEVQEE (CHEBI:60738) is a Nα-acetylpeptide (CHEBI:18061)
N-Ac-Asp-N6-lipoyl-KATIGFEVQEE (CHEBI:60738) is a lipopeptide (CHEBI:46895)
N-Ac-Asp-N6-lipoyl-KATIGFEVQEE (CHEBI:60738) is a polypeptide (CHEBI:15841)
IUPAC Name
N-acetyl-L-α-aspartyl-N6-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acid
Synonyms Sources
lipoated PDC-E2 173-184 peptide ChEBI
N-Ac-Asp-N6-{(R)-lipoyl}-KATIGFEVQEE ChEBI
N-Ac-Asp-N6-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu ChEBI
Citations Waiting for Citations Types Sources
11509645 PubMed citation Europe PMC
15128836 PubMed citation Europe PMC
Last Modified
29 November 2010