BMRB: 21033

Solution structure of Lewis x (Gal-beta1,4-[Fuc-alpha1,3]-GlcNAc-beta) attached to a protein

Authors

Zierke, M., Ernst, B., Allain, F., Schubert, M.

Assembly

Lewisx-FimH

Entity

1. SUGAR (3-MER) (polymer, Thiol state: not present), 4 monomers, 511.4742 Da
2. FimH (polymer, Thiol state: disulfide and other bound), 173 monomers, 18655.68 Da Detail

FACKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFCHNDYPE TITDYVTLQR GSAYGGVLSN FSGTVKYCGS SYPFPTTSET PRVVYNSRTD KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA NNDVVVPTGL VPRGSLEHHH HHH

Total weight

19167.154 Da

Max. entity weight

18655.68 Da

Source organism

Homo sapiens , Escherichia coli

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 4.0 %, Completeness: 2.4 %, Completeness (bb): 3.2 % Detail

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Polymer type: polysaccharide(D) polypeptide(L)

	Total	1H	13C
All	2.4 % (41 of 1744)	2.8 % (27 of 978)	1.8 % (14 of 766)
Backbone	3.2 % (27 of 854)	3.7 % (13 of 350)	2.8 % (14 of 504)
Sidechain	1.8 % (19 of 1048)	2.2 % (14 of 628)	1.2 % (5 of 420)
Aromatic	0.0 % (0 of 190)	0.0 % (0 of 96)	0.0 % (0 of 94)
Methyl	2.8 % (6 of 216)	4.6 % (5 of 108)	0.9 % (1 of 108)

2. FimH

FACKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFCHNDYPE TITDYVTLQR GSAYGGVLSN FSGTVKYCGS SYPFPTTSET PRVVYNSRTD KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA NNDVVVPTGL VPRGSLEHHH HHH

Show sample condition

Sample #1

Solvent system 100% D2O, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	SUGAR (3-MER)	natural abundance	polysaccharide(D)	0.5 mM
2	FimH	natural abundance	protein	0.5 mM
3	D2O		solvent	100 %

Sample #2

Solvent system 93% H2O/7% D2O, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	SUGAR (3-MER)	natural abundance	polysaccharide(D)	0.5 mM
5	FimH	natural abundance	protein	0.5 mM
6	H2O		solvent	93 %
7	D2O		solvent	7 %

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Release date

2013-09-25

Citation

Stabilization of branched oligosaccharides: Lewis(x) benefits from a nonconventional C-H···O hydrogen bond
Zierke, M., Smiesko, M., Rabbani, S., Aeschbacher, T., Cutting, B., Allain, F.H.-T., Schubert, M., Ernst, B.
J. Am. Chem. Soc. (2013), 135, 13464-13472, PubMed 24001318 , DOI 10.1021/ja4054702 , Abstract

Entries sharing articles BMRB: 1 entries Detail

Related entities 2. FimH, : 1 : 68 : 30 entities Detail

Interaction partners 2. FimH, : 4 interactors Detail

Experiments performed 6 experiments Detail

Chemical shift validation 4 contents Detail