BMRB: 31066

NMR Solution Structure of LvIC analogue

Authors

Harvey, P.J., Craik, D.J.

Assembly

Alpha-conotoxin LvIC analogue

Entity

1. Alpha-conotoxin LvIC analogue (polymer, Thiol state: all disulfide bound), 14 monomers, 1303.536 Da Detail

GCCANPVCNG KHCX

Formula weight

1303.536 Da

Entity Connection

disulfide 2 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS8:SG
2	disulfide	sing	1:CYS3:SG	1:CYS13:SG

Source organism

Conus lividus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 69, ¹³C: 30 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	GLY	HA2	H	3.964	0.002	2
2	1	1	GLY	HA3	H	3.912	0.005	2
3	1	1	GLY	CA	C	43.271	0.020	1
4	1	2	CYS	H	H	8.851	0.001	1
5	1	2	CYS	HA	H	4.803	0.004	1
6	1	2	CYS	HB2	H	3.553	0.002	2
7	1	2	CYS	HB3	H	3.051	0.010	2
8	1	2	CYS	CA	C	56.194	0.000	1
9	1	3	CYS	HA	H	4.466	0.003	1
10	1	3	CYS	HB2	H	3.281	0.007	2
11	1	3	CYS	HB3	H	2.960	0.002	2
12	1	3	CYS	CA	C	56.943	0.000	1
13	1	3	CYS	CB	C	38.995	0.027	1
14	1	4	ALA	H	H	8.363	0.001	1
15	1	4	ALA	HA	H	4.274	0.003	1
16	1	4	ALA	HB1	H	1.427	0.002	1
17	1	4	ALA	HB2	H	1.427	0.002	1
18	1	4	ALA	HB3	H	1.427	0.002	1
19	1	4	ALA	CA	C	52.853	0.002	1
20	1	4	ALA	CB	C	18.278	0.000	1
21	1	5	ASN	H	H	7.981	0.002	1
22	1	5	ASN	HA	H	5.076	0.004	1
23	1	5	ASN	HB2	H	3.083	0.006	2
24	1	5	ASN	HB3	H	2.887	0.006	2
25	1	5	ASN	HD21	H	7.745	0.002	2
26	1	5	ASN	HD22	H	7.049	0.001	2
27	1	5	ASN	CA	C	50.821	0.000	1
28	1	5	ASN	CB	C	39.711	0.016	1
29	1	6	PRO	HA	H	4.338	0.002	1
30	1	6	PRO	HB2	H	2.401	0.004	2
31	1	6	PRO	HB3	H	1.991	0.003	2
32	1	6	PRO	HG2	H	2.082	0.004	2
33	1	6	PRO	HG3	H	2.082	0.004	2
34	1	6	PRO	HD2	H	3.884	0.017	2
35	1	6	PRO	HD3	H	3.863	0.008	2
36	1	6	PRO	CA	C	65.108	0.000	1
37	1	6	PRO	CB	C	32.299	0.002	1
38	1	6	PRO	CG	C	27.522	0.000	1
39	1	6	PRO	CD	C	50.880	0.002	1
40	1	7	VAL	H	H	7.738	0.002	1
41	1	7	VAL	HA	H	4.151	0.002	1
42	1	7	VAL	HB	H	2.078	0.005	1
43	1	7	VAL	HG11	H	0.899	0.004	2
44	1	7	VAL	HG12	H	0.899	0.004	2
45	1	7	VAL	HG13	H	0.899	0.004	2
46	1	7	VAL	HG21	H	0.897	0.004	2
47	1	7	VAL	HG22	H	0.897	0.004	2
48	1	7	VAL	HG23	H	0.897	0.004	2
49	1	7	VAL	CA	C	62.027	0.000	1
50	1	7	VAL	CB	C	32.477	0.007	1
51	1	7	VAL	CG1	C	20.585	0.000	2
52	1	7	VAL	CG2	C	21.036	0.000	2
53	1	8	CYS	H	H	8.379	0.007	1
54	1	8	CYS	HA	H	4.688	0.002	1
55	1	8	CYS	HB2	H	3.269	0.006	2
56	1	8	CYS	HB3	H	3.146	0.004	2
57	1	8	CYS	CA	C	55.602	0.000	1
58	1	8	CYS	CB	C	41.334	0.000	1
59	1	9	ASN	H	H	8.716	0.001	1
60	1	9	ASN	HA	H	4.688	0.004	1
61	1	9	ASN	HB2	H	2.835	0.002	2
62	1	9	ASN	HB3	H	2.834	0.002	2
63	1	9	ASN	HD21	H	7.675	0.000	2
64	1	9	ASN	HD22	H	6.951	0.001	2
65	1	9	ASN	CA	C	53.717	0.000	1
66	1	9	ASN	CB	C	38.437	0.000	1
67	1	10	GLY	H	H	8.378	0.002	1
68	1	10	GLY	HA2	H	3.958	0.003	2
69	1	10	GLY	HA3	H	3.864	0.001	2
70	1	10	GLY	CA	C	45.609	0.011	1
71	1	11	LYS	H	H	7.956	0.003	1
72	1	11	LYS	HA	H	4.331	0.003	1
73	1	11	LYS	HB2	H	1.686	0.004	2
74	1	11	LYS	HB3	H	1.686	0.004	2
75	1	11	LYS	HG2	H	1.376	0.013	2
76	1	11	LYS	HG3	H	1.354	0.012	2
77	1	11	LYS	HD2	H	1.651	0.006	2
78	1	11	LYS	HD3	H	1.651	0.006	2
79	1	11	LYS	HE2	H	2.979	0.003	2
80	1	11	LYS	HE3	H	2.979	0.003	2
81	1	11	LYS	CA	C	55.804	0.000	1
82	1	11	LYS	CB	C	33.421	0.000	1
83	1	11	LYS	CG	C	24.844	0.034	1
84	1	11	LYS	CD	C	28.721	0.012	1
85	1	11	LYS	CE	C	41.932	0.000	1
86	1	12	HIS	H	H	8.689	0.002	1
87	1	12	HIS	HA	H	4.771	0.005	1
88	1	12	HIS	HB2	H	3.350	0.001	2
89	1	12	HIS	HB3	H	3.213	0.004	2
90	1	12	HIS	HD2	H	7.333	0.004	1
91	1	12	HIS	HE1	H	8.635	0.000	1
92	1	12	HIS	CA	C	55.161	0.000	1
93	1	12	HIS	CB	C	28.490	0.013	1
94	1	13	CYS	H	H	8.555	0.001	1
95	1	13	CYS	HA	H	4.718	0.003	1
96	1	13	CYS	HB2	H	3.219	0.002	2
97	1	13	CYS	HB3	H	3.055	0.004	2
98	1	13	CYS	CA	C	55.076	0.000	1
99	1	13	CYS	CB	C	41.130	0.009	1

Release date

2023-01-29

Citation

Discovery, Characterization, and Engineering of LvIC, an α4/4-Conotoxin That Selectively Blocks Rat α6/α3β4 Nicotinic Acetylcholine Receptors
Zhu, X., Wang, S., Kaas, Q., Yu, J., Wu, Y., Harvey, P.J., Zhangsun, D., Craik, D.J., Luo, S.
J. Med. Chem. (2023), 66, 2020-2031, PubMed 36682014 , DOI 10.1021/acs.jmedchem.2c01786 , Abstract

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail