EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

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

ChEBI IDCHEBI:60738
ChEBI NameN-Ac-Asp-N6-lipoyl-KATIGFEVQEE
Stars
ASCII NameN-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE
DefinitionA 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.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC69H106N14O25S2
Net Charge0
Average Mass1595.814
Monoisotopic Mass1594.68950
SMILESCC[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(=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)C(C)C
InChIInChI=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
InChIKeyWMAHEKVCPDZYKL-IRZIGCQNSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
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  Source
N-Ac-Asp-N6-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
lipoated PDC-E2 173-184 peptideChEBI
N-Ac-Asp-N6-{(R)-lipoyl}-KATIGFEVQEEChEBI
Citations