BMRB: 31169

Solution structure of the scorpion toxin omega-Buthitoxin-Hf1a

Authors

Rosengren, K.J., Payne, C.D.

Assembly

Buthitoxin-Hf1a

Entity

1. Buthitoxin-Hf1a (polymer, Thiol state: all disulfide bound), 11 monomers, 1196.297 Da Detail

HCTPNSNHCW X

Formula weight

1196.297 Da

Entity Connection

disulfide 1 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS9:SG

Source organism

Hottentotta franzwerneri

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 51, ¹³C: 23, ¹⁵N: 8 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	HIS	HA	H	4.271	0.000
2	1	1	HIS	HB2	H	3.358	0.000
3	1	1	HIS	HB3	H	3.244	0.000
4	1	1	HIS	CA	C	54.553	0.000
5	1	1	HIS	CB	C	28.899	0.000
6	1	2	CYS	H	H	8.864	0.000
7	1	2	CYS	HA	H	4.846	0.000
8	1	2	CYS	HB2	H	3.056	0.000
9	1	2	CYS	HB3	H	2.967	0.000
10	1	2	CYS	CA	C	54.802	0.000
11	1	2	CYS	CB	C	41.928	0.000
12	1	2	CYS	N	N	122.308	0.000
13	1	3	THR	H	H	8.688	0.000
14	1	3	THR	HA	H	4.596	0.000
15	1	3	THR	HB	H	4.268	0.000
16	1	3	THR	HG21	H	1.315	0.005
17	1	3	THR	HG22	H	1.315	0.005
18	1	3	THR	HG23	H	1.315	0.005
19	1	3	THR	CA	C	60.316	0.000
20	1	3	THR	CB	C	68.984	0.000
21	1	3	THR	CG2	C	21.561	0.000
22	1	3	THR	N	N	120.072	0.000
23	1	4	PRO	HA	H	4.262	0.000
24	1	4	PRO	HB2	H	2.277	0.000
25	1	4	PRO	HB3	H	1.866	0.000
26	1	4	PRO	HG2	H	2.095	0.000
27	1	4	PRO	HG3	H	1.979	0.000
28	1	4	PRO	HD2	H	3.990	0.002
29	1	4	PRO	HD3	H	3.744	0.004
30	1	4	PRO	CA	C	64.134	0.000
31	1	4	PRO	CB	C	31.669	0.000
32	1	4	PRO	CG	C	27.446	0.000
33	1	4	PRO	CD	C	51.029	0.000
34	1	5	ASN	H	H	8.591	0.000
35	1	5	ASN	HA	H	4.469	0.000
36	1	5	ASN	HB2	H	2.890	0.000	2
37	1	5	ASN	HB3	H	2.890	0.000	2
38	1	5	ASN	HD21	H	7.649	0.000
39	1	5	ASN	HD22	H	6.975	0.000
40	1	5	ASN	CA	C	53.827	0.000
41	1	5	ASN	CB	C	37.451	0.000
42	1	5	ASN	N	N	115.432	0.000
43	1	6	SER	H	H	7.870	0.000
44	1	6	SER	HA	H	4.451	0.000
45	1	6	SER	HB2	H	3.873	0.000
46	1	6	SER	HB3	H	3.816	0.000
47	1	6	SER	CA	C	57.903	0.000
48	1	6	SER	CB	C	64.225	0.000
49	1	6	SER	N	N	113.891	0.000
50	1	7	ASN	H	H	8.583	0.000
51	1	7	ASN	HA	H	4.560	0.000
52	1	7	ASN	HB2	H	2.733	0.000	2
53	1	7	ASN	HB3	H	2.733	0.000	2
54	1	7	ASN	CA	C	53.429	0.000
55	1	7	ASN	CB	C	38.158	0.000
56	1	7	ASN	N	N	119.978	0.000
57	1	8	HIS	H	H	8.364	0.000
58	1	8	HIS	HA	H	4.413	0.000
59	1	8	HIS	HB2	H	3.123	0.000
60	1	8	HIS	HB3	H	3.028	0.000
61	1	8	HIS	HD2	H	7.132	0.001
62	1	8	HIS	CA	C	55.022	0.000
63	1	8	HIS	CB	C	27.881	0.000
64	1	8	HIS	N	N	116.737	0.000
65	1	9	CYS	H	H	8.226	0.000
66	1	9	CYS	HA	H	4.735	0.000
67	1	9	CYS	HB2	H	2.981	0.000
68	1	9	CYS	HB3	H	2.846	0.000
69	1	9	CYS	CA	C	55.467	0.000
70	1	9	CYS	CB	C	41.638	0.000
71	1	9	CYS	N	N	120.200	0.000
72	1	10	TRP	H	H	8.316	0.000
73	1	10	TRP	HA	H	4.732	0.000
74	1	10	TRP	HB2	H	3.319	0.000
75	1	10	TRP	HB3	H	3.200	0.000
76	1	10	TRP	HD1	H	7.231	0.000
77	1	10	TRP	HE3	H	7.667	0.000
78	1	10	TRP	HZ2	H	7.569	0.000
79	1	10	TRP	HZ3	H	7.158	0.000
80	1	10	TRP	CA	C	56.615	0.000
81	1	10	TRP	CB	C	29.892	0.000
82	1	10	TRP	N	N	124.356	0.000

Release date

2024-05-28

Citation

Novel Scorpion Toxin omega-Buthitoxin-Hf1a Selectively Inhibits Calcium Influx via Ca V 3.3 and Ca V 3.2 and Alleviates Allodynia in a Mouse Model of Acute Postsurgical Pain
Wang, D., Herzig, V., Dekan, Z., Rosengren, K.J., Payne, C.D., Hasan, M.M., Zhuang, J., Bourinet, E., Ragnarsson, L., Alewood, P.F., Lewis, R.J.
Int. J. Mol. Sci. (2024), 25, 4745-4745, PubMed , DOI 10.3390/ijms25094745

Related entities 1. Buthitoxin-Hf1a, : 1 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail