BMRB: 21034

Solution structure of Lewisx (Gal-beta1,4-[Fuc-alpha1,3-]GlcNAc-beta-OMe) at 277 K

Authors

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

Assembly

Lewisx methyl glycoside

Entity

1. Lewisx methyl glycoside (polymer, Thiol state: not present), 3 monomers, 543.5154 Da

Formula weight

543.5154 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemical Shifts 1

¹H: 29, ¹³C: 21 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	MAG	H1	H	4.452	0.005	1
2	1	1	MAG	H2	H	3.913	0.005	1
3	1	1	MAG	H3	H	3.832	0.005	1
4	1	1	MAG	H4	H	3.926	0.005	1
5	1	1	MAG	H5	H	3.584	0.005	1
6	1	1	MAG	H61	H	3.857	0.005	2
7	1	1	MAG	H62	H	4.003	0.005	2
8	1	1	MAG	H81	H	2.015	0.005	1
9	1	1	MAG	H82	H	2.015	0.005	1
10	1	1	MAG	H83	H	2.015	0.005	1
11	1	1	MAG	HM1	H	3.492	0.005	1
12	1	1	MAG	HM2	H	3.492	0.005	1
13	1	1	MAG	HM3	H	3.492	0.005	1
14	1	1	MAG	HN2	H	8.533	0.005	1
15	1	1	MAG	C1	C	104.538	0.050	1
16	1	1	MAG	C2	C	58.278	0.050	1
17	1	1	MAG	C3	C	77.691	0.050	1
18	1	1	MAG	C4	C	75.964	0.050	1
19	1	1	MAG	C5	C	77.922	0.050	1
20	1	1	MAG	C6	C	62.301	0.050	1
21	1	1	MAG	C7	C	177.126	0.050	1
22	1	1	MAG	C8	C	24.837	0.050	1
23	1	1	MAG	CM	C	59.854	0.050	1
24	1	2	GAL	H1	H	4.444	0.005	1
25	1	2	GAL	H2	H	3.491	0.005	1
26	1	2	GAL	H3	H	3.648	0.005	1
27	1	2	GAL	H4	H	3.877	0.005	1
28	1	2	GAL	H5	H	3.589	0.005	1
29	1	2	GAL	H61	H	3.724	0.005	2
30	1	2	GAL	H62	H	3.698	0.005	2
31	1	2	GAL	C1	C	104.538	0.050	1
32	1	2	GAL	C2	C	73.644	0.050	1
33	1	2	GAL	C3	C	75.020	0.050	1
34	1	2	GAL	C4	C	71.019	0.050	1
35	1	2	GAL	C5	C	77.658	0.050	1
36	1	2	GAL	C6	C	64.287	0.050	1
37	1	3	FUC	H1	H	5.097	0.005	1
38	1	3	FUC	H2	H	3.671	0.005	1
39	1	3	FUC	H3	H	3.895	0.005	1
40	1	3	FUC	H4	H	3.781	0.005	1
41	1	3	FUC	H5	H	4.859	0.005	1
42	1	3	FUC	H61	H	1.166	0.005	1
43	1	3	FUC	H62	H	1.166	0.005	1
44	1	3	FUC	H63	H	1.166	0.005	1
45	1	3	FUC	C1	C	101.487	0.050	1
46	1	3	FUC	C2	C	70.276	0.050	1
47	1	3	FUC	C3	C	71.827	0.050	1
48	1	3	FUC	C4	C	74.536	0.050	1
49	1	3	FUC	C5	C	69.443	0.050	1
50	1	3	FUC	C6	C	17.991	0.050	1

Chemical Shifts 2

¹H: 28, ¹³C: 20 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
51	1	1	MAG	H1	H	4.461	0.005	5
52	1	1	MAG	H2	H	3.902	0.005	1
53	1	1	MAG	H3	H	3.852	0.005	1
54	1	1	MAG	H4	H	3.921	0.005	1
55	1	1	MAG	H5	H	3.590	0.005	1
56	1	1	MAG	H61	H	3.858	0.005	2
57	1	1	MAG	H62	H	4.007	0.005	2
58	1	1	MAG	H81	H	2.020	0.005	1
59	1	1	MAG	H82	H	2.020	0.005	1
60	1	1	MAG	H83	H	2.020	0.005	1
61	1	1	MAG	HM1	H	3.497	0.005	1
62	1	1	MAG	HM2	H	3.497	0.005	1
63	1	1	MAG	HM3	H	3.497	0.005	1
64	1	1	MAG	C1	C	104.531	0.050	5
65	1	1	MAG	C2	C	58.328	0.050	1
66	1	1	MAG	C3	C	77.705	0.050	1
67	1	1	MAG	C4	C	76.117	0.050	1
68	1	1	MAG	C5	C	78.032	0.050	1
69	1	1	MAG	C6	C	62.443	0.050	1
70	1	1	MAG	C8	C	24.924	0.050	1
71	1	1	MAG	CM	C	59.863	0.050	1
72	1	2	GAL	H1	H	4.446	0.005	5
73	1	2	GAL	H2	H	3.494	0.005	1
74	1	2	GAL	H3	H	3.649	0.005	1
75	1	2	GAL	H4	H	3.891	0.005	1
76	1	2	GAL	H5	H	3.593	0.005	1
77	1	2	GAL	H61	H	3.729	0.005	2
78	1	2	GAL	H62	H	3.706	0.005	2
79	1	2	GAL	C1	C	104.583	0.050	5
80	1	2	GAL	C2	C	73.743	0.050	1
81	1	2	GAL	C3	C	75.149	0.050	1
82	1	2	GAL	C4	C	71.056	0.050	1
83	1	2	GAL	C5	C	77.676	0.050	1
84	1	2	GAL	C6	C	64.254	0.050	1
85	1	3	FUC	H1	H	5.098	0.005	1
86	1	3	FUC	H2	H	3.681	0.005	1
87	1	3	FUC	H3	H	3.897	0.005	1
88	1	3	FUC	H4	H	3.786	0.005	1
89	1	3	FUC	H5	H	4.836	0.005	1
90	1	3	FUC	H61	H	1.167	0.005	1
91	1	3	FUC	H62	H	1.167	0.005	1
92	1	3	FUC	H63	H	1.167	0.005	1
93	1	3	FUC	C1	C	101.420	0.050	1
94	1	3	FUC	C2	C	70.383	0.050	1
95	1	3	FUC	C3	C	71.912	0.050	1
96	1	3	FUC	C4	C	74.611	0.050	1
97	1	3	FUC	C5	C	69.448	0.050	1
98	1	3	FUC	C6	C	18.008	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 9 experiments Detail

Chemical shift validation 4 contents Detail