BMRB: 21032

Solution structure of 1,3-Fucosylated chitobiose

Authors

Schubert, M., Allain, F., Aeschbacher, T.

Assembly

SUGAR (3-MER)

Entity

1. SUGAR (3-MER) (polymer, Thiol state: not present), 4 monomers, 945.4042 Da

Formula weight

945.4042 Da

Source organism

Caenorhabditis elegans

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemical Shifts 1

¹H: 40, ¹³C: 25 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	6HH	H21	H	2.316	0.005	1
2	1	1	6HH	H22	H	2.316	0.005	1
3	1	1	6HH	H31	H	1.583	0.005	1
4	1	1	6HH	H32	H	1.583	0.005	1
5	1	1	6HH	H41	H	1.316	0.005	1
6	1	1	6HH	H42	H	1.316	0.005	1
7	1	1	6HH	H51	H	1.551	0.005	1
8	1	1	6HH	H52	H	1.551	0.005	1
9	1	1	6HH	H61	H	3.894	0.005	2
10	1	1	6HH	H62	H	3.554	0.005	2
11	1	1	6HH	C2	C	37.640	0.050	1
12	1	1	6HH	C3	C	27.094	0.050	1
13	1	1	6HH	C4	C	27.446	0.050	1
14	1	1	6HH	C5	C	30.982	0.050	1
15	1	1	6HH	C6	C	73.089	0.050	1
16	1	2	NAG	H1	H	4.464	0.005	1
17	1	2	NAG	H2	H	3.890	0.005	1
18	1	2	NAG	H3	H	3.809	0.005	1
19	1	2	NAG	H4	H	3.884	0.005	1
20	1	2	NAG	H5	H	3.488	0.005	1
21	1	2	NAG	H61	H	3.738	0.005	2
22	1	2	NAG	H62	H	3.923	0.005	2
23	1	2	NAG	H81	H	2.008	0.005	1
24	1	2	NAG	H82	H	2.008	0.005	1
25	1	2	NAG	H83	H	2.008	0.005	1
26	1	2	NAG	HN2	H	8.526	0.005	1
27	1	2	NAG	C1	C	103.670	0.050	1
28	1	2	NAG	C2	C	58.327	0.050	1
29	1	2	NAG	C3	C	77.511	0.050	1
30	1	2	NAG	C4	C	76.215	0.050	1
31	1	2	NAG	C5	C	77.897	0.050	1
32	1	2	NAG	C6	C	62.502	0.050	1
33	1	2	NAG	C8	C	24.850	0.050	1
34	1	3	NAG	H1	H	4.516	0.005	1
35	1	3	NAG	H2	H	3.747	0.005	1
36	1	3	NAG	H3	H	3.523	0.005	1
37	1	3	NAG	H4	H	3.228	0.005	1
38	1	3	NAG	H5	H	3.420	0.005	1
39	1	3	NAG	H61	H	3.959	0.005	2
40	1	3	NAG	H62	H	3.599	0.005	2
41	1	3	NAG	H81	H	2.038	0.005	1
42	1	3	NAG	H82	H	2.038	0.005	1
43	1	3	NAG	H83	H	2.038	0.005	1
44	1	3	NAG	HN2	H	8.553	0.005	1
45	1	3	NAG	C1	C	103.095	0.050	1
46	1	3	NAG	C2	C	58.419	0.050	1
47	1	3	NAG	C3	C	76.256	0.050	1
48	1	3	NAG	C4	C	73.278	0.050	1
49	1	3	NAG	C5	C	78.728	0.050	1
50	1	3	NAG	C6	C	64.237	0.050	1
51	1	3	NAG	C8	C	24.687	0.050	1
52	1	4	FUC	H1	H	5.121	0.005	1
53	1	4	FUC	H2	H	3.681	0.005	1
54	1	4	FUC	H3	H	3.954	0.005	1
55	1	4	FUC	H4	H	3.799	0.005	1
56	1	4	FUC	H5	H	4.776	0.005	1
57	1	4	FUC	H61	H	1.262	0.005	1
58	1	4	FUC	H62	H	1.262	0.005	1
59	1	4	FUC	H63	H	1.262	0.005	1
60	1	4	FUC	C1	C	101.286	0.050	1
61	1	4	FUC	C2	C	70.287	0.050	1
62	1	4	FUC	C3	C	71.803	0.050	1
63	1	4	FUC	C4	C	74.659	0.050	1
64	1	4	FUC	C5	C	69.361	0.050	1
65	1	4	FUC	C6	C	18.152	0.050	1

Chemical Shifts 2

¹H: 38, ¹³C: 27 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
66	1	1	6HH	H21	H	2.341	0.005	1
67	1	1	6HH	H22	H	2.341	0.005	1
68	1	1	6HH	H31	H	1.597	0.005	1
69	1	1	6HH	H32	H	1.597	0.005	1
70	1	1	6HH	H41	H	1.336	0.005	1
71	1	1	6HH	H42	H	1.336	0.005	1
72	1	1	6HH	H51	H	1.563	0.005	1
73	1	1	6HH	H52	H	1.563	0.005	1
74	1	1	6HH	H61	H	3.882	0.005	2
75	1	1	6HH	H62	H	3.572	0.005	2
76	1	1	6HH	C2	C	37.393	0.050	1
77	1	1	6HH	C3	C	27.039	0.050	1
78	1	1	6HH	C4	C	27.487	0.050	1
79	1	1	6HH	C5	C	31.020	0.050	1
80	1	1	6HH	C6	C	73.099	0.050	1
81	1	2	NAG	H1	H	4.498	0.005	1
82	1	2	NAG	H2	H	3.882	0.005	1
83	1	2	NAG	H3	H	3.851	0.005	1
84	1	2	NAG	H4	H	3.881	0.005	1
85	1	2	NAG	H5	H	3.500	0.005	1
86	1	2	NAG	H61	H	3.746	0.005	2
87	1	2	NAG	H62	H	3.926	0.005	2
88	1	2	NAG	H81	H	2.022	0.005	1
89	1	2	NAG	H82	H	2.022	0.005	1
90	1	2	NAG	H83	H	2.022	0.005	1
91	1	2	NAG	C1	C	103.638	0.050	1
92	1	2	NAG	C2	C	58.420	0.050	1
93	1	2	NAG	C3	C	77.647	0.050	1
94	1	2	NAG	C4	C	76.474	0.050	1
95	1	2	NAG	C5	C	78.160	0.050	1
96	1	2	NAG	C6	C	62.821	0.050	1
97	1	2	NAG	C7	C	176.857	0.050	1
98	1	2	NAG	C8	C	25.014	0.050	1
99	1	3	NAG	H1	H	4.526	0.005	1
100	1	3	NAG	H2	H	3.730	0.005	1
101	1	3	NAG	H3	H	3.553	0.005	1
102	1	3	NAG	H4	H	3.256	0.005	1
103	1	3	NAG	H5	H	3.430	0.005	1
104	1	3	NAG	H61	H	3.959	0.005	2
105	1	3	NAG	H62	H	3.622	0.005	2
106	1	3	NAG	H81	H	2.053	0.005	1
107	1	3	NAG	H82	H	2.053	0.005	1
108	1	3	NAG	H83	H	2.053	0.005	1
109	1	3	NAG	C1	C	103.152	0.050	1
110	1	3	NAG	C2	C	58.569	0.050	1
111	1	3	NAG	C3	C	76.418	0.050	1
112	1	3	NAG	C4	C	73.520	0.050	1
113	1	3	NAG	C5	C	78.691	0.050	1
114	1	3	NAG	C6	C	64.371	0.050	1
115	1	3	NAG	C7	C	177.291	0.050	1
116	1	3	NAG	C8	C	24.888	0.050	1
117	1	4	FUC	H1	H	5.124	0.005	1
118	1	4	FUC	H2	H	3.711	0.005	1
119	1	4	FUC	H3	H	3.949	0.005	1
120	1	4	FUC	H4	H	3.807	0.005	1
121	1	4	FUC	H5	H	4.737	0.005	1
122	1	4	FUC	H61	H	1.270	0.005	1
123	1	4	FUC	H62	H	1.270	0.005	1
124	1	4	FUC	H63	H	1.270	0.005	1
125	1	4	FUC	C1	C	101.192	0.050	1
126	1	4	FUC	C2	C	70.527	0.050	1
127	1	4	FUC	C3	C	72.006	0.050	1
128	1	4	FUC	C4	C	74.802	0.050	1
129	1	4	FUC	C5	C	69.415	0.050	1
130	1	4	FUC	C6	C	18.246	0.050	1

Release date

2013-01-23

Citation

A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes
Aeschbacher, T., Zierke, M., Smiesko, M., Collot, M., Mallet, J.M., Ernst, B., Allain, F.H., Schubert, M.
Chemistry (2017), 23, 11598-11610, PubMed 28654715 , DOI 10.1002/chem.201701866 , Abstract

Entries sharing articles BMRB: 4 entries Detail

Experiments performed 6 experiments Detail

Chemical shift validation 4 contents Detail