BMRB: 31156

Solution NMR structure of conofurin-Delta

Authors

Harvey, P.J., Craik, D.J., Hone, A.J., McIntosh, J.M.

Assembly

Alpha-conotoxin LvIA

Entity

1. Alpha-conotoxin LvIA (polymer, Thiol state: all disulfide bound), 17 monomers, 1748.031 Da Detail

GCCSHPACSR RRARSCX

Formula weight

1748.031 Da

Entity Connection

disulfide 2 Detail

---

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:CYS16:SG

Source organism

Conus lividus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 81, ¹³C: 30, ¹⁵N: 12 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	3.949	0.001	2
2	1	1	GLY	HA3	H	3.949	0.001	2
3	1	1	GLY	CA	C	43.452	0.000	1
4	1	2	CYS	H	H	9.028	0.001	1
5	1	2	CYS	HA	H	4.604	0.002	1
6	1	2	CYS	HB2	H	3.343	0.001	2
7	1	2	CYS	HB3	H	2.916	0.009	2
8	1	2	CYS	CA	C	58.120	0.000	1
9	1	2	CYS	CB	C	42.269	0.008	1
10	1	2	CYS	N	N	120.152	0.000	1
11	1	3	CYS	H	H	8.753	0.001	1
12	1	3	CYS	HA	H	4.435	0.004	1
13	1	3	CYS	HB2	H	3.285	0.005	2
14	1	3	CYS	HB3	H	2.909	0.008	2
15	1	3	CYS	CA	C	56.691	0.000	1
16	1	3	CYS	CB	C	37.639	0.018	1
17	1	3	CYS	N	N	113.470	0.000	1
18	1	4	SER	H	H	7.934	0.003	1
19	1	4	SER	HA	H	4.437	0.007	1
20	1	4	SER	HB2	H	3.821	0.005	2
21	1	4	SER	HB3	H	3.823	0.004	2
22	1	4	SER	CA	C	58.997	0.000	1
23	1	4	SER	CB	C	63.152	0.000	1
24	1	4	SER	N	N	113.823	0.000	1
25	1	5	HIS	H	H	8.136	0.004	1
26	1	5	HIS	HA	H	5.234	0.005	1
27	1	5	HIS	HB2	H	3.353	0.020	2
28	1	5	HIS	HB3	H	3.320	0.011	2
29	1	5	HIS	HD2	H	7.408	0.004	1
30	1	5	HIS	HE1	H	8.661	0.000	1
31	1	5	HIS	CA	C	52.549	0.000	1
32	1	5	HIS	CB	C	29.588	0.006	1
33	1	5	HIS	N	N	120.153	0.000	1
34	1	6	PRO	HA	H	4.373	0.001	1
35	1	6	PRO	HB2	H	2.387	0.002	2
36	1	6	PRO	HB3	H	1.985	0.003	2
37	1	6	PRO	HG2	H	2.176	0.001	2
38	1	6	PRO	HG3	H	2.049	0.001	2
39	1	6	PRO	HD2	H	3.992	0.000	2
40	1	6	PRO	HD3	H	3.958	0.009	2
41	1	6	PRO	CA	C	65.711	0.000	1
42	1	6	PRO	CB	C	32.227	0.011	1
43	1	6	PRO	CG	C	27.409	0.005	1
44	1	6	PRO	CD	C	51.286	0.016	1
45	1	7	ALA	H	H	8.584	0.000	1
46	1	7	ALA	HA	H	4.180	0.006	1
47	1	7	ALA	HB1	H	1.398	0.001	1
48	1	7	ALA	HB2	H	1.398	0.001	1
49	1	7	ALA	HB3	H	1.398	0.001	1
50	1	7	ALA	CA	C	54.229	0.000	1
51	1	7	ALA	CB	C	18.431	0.000	1
52	1	7	ALA	N	N	117.607	0.000	1
53	1	8	CYS	H	H	7.906	0.001	1
54	1	8	CYS	HA	H	4.397	0.012	1
55	1	8	CYS	HB2	H	3.853	0.020	2
56	1	8	CYS	HB3	H	3.296	0.008	2
57	1	8	CYS	CA	C	58.834	0.000	1
58	1	8	CYS	CB	C	42.230	0.016	1
59	1	9	SER	H	H	8.658	0.001	1
60	1	9	SER	HA	H	4.144	0.009	1
61	1	9	SER	HB2	H	3.986	0.003	2
62	1	9	SER	HB3	H	3.986	0.003	2
63	1	9	SER	CA	C	60.647	0.000	1
64	1	9	SER	CB	C	63.339	0.000	1
65	1	9	SER	N	N	117.641	0.000	1
66	1	10	ARG	H	H	7.990	0.002	1
67	1	10	ARG	HA	H	4.215	0.006	1
68	1	10	ARG	HB2	H	1.895	0.002	2
69	1	10	ARG	HB3	H	1.893	0.001	2
70	1	10	ARG	HG2	H	1.700	0.002	2
71	1	10	ARG	HG3	H	1.700	0.002	2
72	1	10	ARG	CA	C	57.925	0.000	1
73	1	10	ARG	CB	C	30.158	0.000	1
74	1	10	ARG	CG	C	27.413	0.000	1
75	1	10	ARG	N	N	119.581	0.000	1
76	1	11	ARG	H	H	7.621	0.003	1
77	1	11	ARG	HA	H	4.314	0.004	1
78	1	11	ARG	HB2	H	1.980	0.002	2
79	1	11	ARG	HB3	H	1.919	0.009	2
80	1	11	ARG	HG2	H	1.753	0.001	2
81	1	11	ARG	HG3	H	1.672	0.002	2
82	1	11	ARG	HD2	H	3.252	0.000	2
83	1	11	ARG	HD3	H	3.252	0.000	2
84	1	11	ARG	CA	C	57.171	0.000	1
85	1	11	ARG	N	N	118.327	0.000	1
86	1	12	ARG	H	H	7.954	0.004	1
87	1	12	ARG	HA	H	4.504	0.006	1
88	1	12	ARG	HB2	H	1.939	0.005	2
89	1	12	ARG	HB3	H	1.756	0.007	2
90	1	12	ARG	HG2	H	1.738	0.011	2
91	1	12	ARG	HG3	H	1.614	0.003	2
92	1	12	ARG	HD2	H	3.214	0.000	2
93	1	12	ARG	HD3	H	3.214	0.000	2
94	1	12	ARG	CA	C	55.378	0.000	1
95	1	12	ARG	N	N	120.789	0.000	1
96	1	13	ALA	H	H	7.933	0.001	1
97	1	13	ALA	HA	H	4.167	0.009	1
98	1	13	ALA	HB1	H	1.444	0.003	1
99	1	13	ALA	HB2	H	1.444	0.003	1
100	1	13	ALA	HB3	H	1.444	0.003	1
101	1	13	ALA	CA	C	54.504	0.000	1
102	1	13	ALA	CB	C	18.914	0.000	1
103	1	14	ARG	H	H	8.420	0.002	1
104	1	14	ARG	HA	H	4.238	0.002	1
105	1	14	ARG	HB2	H	1.865	0.003	2
106	1	14	ARG	HB3	H	1.865	0.003	2
107	1	14	ARG	HG2	H	1.680	0.006	2
108	1	14	ARG	HG3	H	1.680	0.006	2
109	1	14	ARG	CA	C	57.543	0.000	1
110	1	14	ARG	N	N	117.462	0.000	1
111	1	15	SER	H	H	8.130	0.003	1
112	1	15	SER	HA	H	4.453	0.006	1
113	1	15	SER	HB2	H	3.926	0.003	2
114	1	15	SER	HB3	H	3.926	0.003	2
115	1	15	SER	CA	C	59.378	0.000	1
116	1	15	SER	CB	C	63.694	0.000	1
117	1	15	SER	N	N	114.385	0.000	1
118	1	16	CYS	H	H	8.271	0.001	1
119	1	16	CYS	HA	H	4.776	0.008	1
120	1	16	CYS	HB2	H	3.314	0.002	2
121	1	16	CYS	HB3	H	2.858	0.005	2
122	1	16	CYS	CB	C	39.603	0.023	1
123	1	16	CYS	N	N	120.349	0.000	1

Release date

2024-05-09

Citation

Design, Synthesis, and Structure-Activity Relationships of Novel Peptide Derivatives of the Severe Acute Respiratory Syndrome-Coronavirus-2 Spike-Protein that Potently Inhibit Nicotinic Acetylcholine Receptors
Hone, A.J., Santiago, U., Harvey, P.J., Tekarli, B., Gajewiak, J., Craik, D.J., Camacho, C.J., McIntosh, J.M.
J. Med. Chem. (2024), 67, 9587-9598, PubMed 38814877 , DOI 10.1021/acs.jmedchem.4c00735 , Abstract

Related entities 1. Alpha-conotoxin LvIA, : 1 : 16 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail