Taxonomic group: bacteria / Proteobacteria
(Phylum: Proteobacteria)
Associated disease: infection due to Escherichia coli [ICD11:
XN6P4 
]
The structure was elucidated in this paperNCBI PubMed ID: 8565004Journal NLM ID: 0043535Publisher: Elsevier
Institutions: Instituto de Estructura de la Materia, C.S.I.C., Madrid, Spain, Instituto de Qulmica Orgdmica, C.S.I.C., Madrid, Spain, European Molecular Biology Laboratory, Heidelberg, Germany
Complete 1H and 13C spectrum of a polysaccharide isolated from Escherichia coli, which is the major component of the enterobacterial common antigen, has been analyzed through two-dimensional nuclear magnetic resonance spectroscopy. In addition, distance constraints from NOESY and ROESY experiments have been combined with molecular dynamic simulations to determine its major conformation in water solution. Data resulting from both free dynamic simulations and restrained dynamic simulations have been compared with experimental data and discussed
sugar conformation, enterobacterial common antigen, ECA, ECA structure, NMR of ECA
Structure type: polymer chemical repeating unit
Location inside paper: p. 160, compound 1
Trivial name: ECA, ECA LPS, enterobacterial common antigen (ECA)
Compound class: enterobacterial common antigen
Contained glycoepitopes: IEDB_137340,IEDB_141807,IEDB_151531
Methods: 13C NMR, 1H NMR, conformation analysis
Comments, role: Enterobacterial common antigen; published polymerization frame was shifted for conformity with other records.
3D data: molecular mechanics, molecular dynamics
NCBI Taxonomy refs (TaxIDs): 562Reference(s) to other database(s): GTC:G63996VH, GlycomeDB:
7812
Show glycosyltransferases
NMR conditions: in D2O at 298 K
[as TSV]
13C NMR data:
Linkage Residue C1 C2 C3 C4 C5 C6
4,4,4 Ac
4,4 aDFucp4N 102.9 69.3 73.8 51.6 68.1 17.0
4,2 Ac ? ?
4 bDManpNA 100.6 54.9 73.8 79.9 79.3 178.0
2 Ac ? ?
aDGlcpN 95.0 55.0 71.1 80.1 72.2 61.7
1H NMR data:
Linkage Residue H1 H2 H3 H4 H5 H6
4,4,4 Ac
4,4 aDFucp4N 5.12 3.80 4.07 4.33 4.26 1.05
4,2 Ac
4 bDManpNA 4.86 4.53 4.06 3.77 3.82 -
2 Ac
aDGlcpN 4.97 3.98 3.84 3.78 4.03 3.78-3.86
1H/13C HSQC data:
Linkage Residue C1/H1 C2/H2 C3/H3 C4/H4 C5/H5 C6/H6
4,4,4 Ac
4,4 aDFucp4N 102.9/5.12 69.3/3.80 73.8/4.07 51.6/4.33 68.1/4.26 17.0/1.05
4,2 Ac NMR TSV error 2: unequal length of 13C and 1H datasets
4 bDManpNA 100.6/4.86 54.9/4.53 73.8/4.06 79.9/3.77 79.3/3.82
2 Ac NMR TSV error 2: unequal length of 13C and 1H datasets
aDGlcpN 95.0/4.97 55.0/3.98 71.1/3.84 80.1/3.78 72.2/4.03 61.7/3.78-3.86
1H NMR data:
| Linkage | Residue | H1 | H2 | H3 | H4 | H5 | H6 |
|---|
| 4,4,4 | Ac | |
| 4,4 | aDFucp4N | 5.12 | 3.80 | 4.07 | 4.33 | 4.26 | 1.05 |
| 4,2 | Ac | |
| 4 | bDManpNA | 4.86 | 4.53 | 4.06 | 3.77 | 3.82 |
|
| 2 | Ac | |
| | aDGlcpN | 4.97 | 3.98 | 3.84 | 3.78 | 4.03 | 3.78
3.86 |
|
13C NMR data:
| Linkage | Residue | C1 | C2 | C3 | C4 | C5 | C6 |
|---|
| 4,4,4 | Ac | |
| 4,4 | aDFucp4N | 102.9 | 69.3 | 73.8 | 51.6 | 68.1 | 17.0 |
| 4,2 | Ac | ? | ? | |
| 4 | bDManpNA | 100.6 | 54.9 | 73.8 | 79.9 | 79.3 | 178.0 |
| 2 | Ac | ? | ? | |
| | aDGlcpN | 95.0 | 55.0 | 71.1 | 80.1 | 72.2 | 61.7 |
|
![](nmr_drawer.py?width=750&height=130&nucleus=C&rotate_labels=false&spectrum=[{"s":102.9,"l":"1","c":[0,0,225]},{"s":69.3,"l":"2","c":[0,0,225]},{"s":73.8,"l":"3","c":[0,0,225]},{"s":51.6,"l":"4","c":[0,0,225]},{"s":68.1,"l":"5","c":[0,0,225]},{"s":17,"l":"6","c":[0,0,225]},{"s":100.6,"l":"1","c":[230,0,30]},{"s":54.9,"l":"2","c":[230,0,30]},{"s":73.8,"l":"3","c":[230,0,30]},{"s":79.9,"l":"4","c":[230,0,30]},{"s":79.3,"l":"5","c":[230,0,30]},{"s":178,"l":"6","c":[230,0,30]},{"s":95,"l":"1","c":[0,165,0]},{"s":55,"l":"2","c":[0,165,0]},{"s":71.1,"l":"3","c":[0,165,0]},{"s":80.1,"l":"4","c":[0,165,0]},{"s":72.2,"l":"5","c":[0,165,0]},{"s":61.7,"l":"6","c":[0,165,0]}])
The spectrum also has 4 signals at unknown positions (not plotted). |
There is only one chemically distinct structure:
Found 
report error