BMRB: 36047

Solution NMR structure of peptide toxin SsTx from Scolopendra subspinipes mutilans

Authors

Wu, F., Luo, L., Qu, D., Zhang, L., Tian, C., Lai, R.

Assembly

SsTx

Entity

1. SsTx (polymer, Thiol state: all disulfide bound), 53 monomers, 6021.870 Da Detail

EVIKKDTPYK KRKFPYKSEC LKACATSFTG GDESRIQEGK PGFFKCTCYF TTG

Formula weight

6021.87 Da

Entity Connection

disulfide 2 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS20:SG	1:CYS46:SG
2	disulfide	sing	1:CYS24:SG	1:CYS48:SG

Source organism

Scolopendra subspinipes

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 296 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	GLU	HA	H	4.032	0.01
2	1	1	GLU	HB2	H	2.016	0.01
3	1	1	GLU	HB3	H	2.016	0.01
4	1	1	GLU	HG2	H	2.220	0.01
5	1	1	GLU	HG3	H	2.220	0.01
6	1	2	VAL	H	H	8.619	0.01
7	1	2	VAL	HA	H	4.336	0.01
8	1	2	VAL	HB	H	1.868	0.01
9	1	2	VAL	HG11	H	0.853	0.01
10	1	2	VAL	HG12	H	0.853	0.01
11	1	2	VAL	HG13	H	0.853	0.01
12	1	2	VAL	HG21	H	0.802	0.01
13	1	2	VAL	HG22	H	0.802	0.01
14	1	2	VAL	HG23	H	0.802	0.01
15	1	3	ILE	H	H	8.829	0.01
16	1	3	ILE	HA	H	3.928	0.01
17	1	3	ILE	HB	H	1.422	0.01
18	1	3	ILE	HG12	H	0.839	0.01
19	1	3	ILE	HG13	H	0.720	0.01
20	1	3	ILE	HG21	H	0.528	0.01
21	1	3	ILE	HG22	H	0.528	0.01
22	1	3	ILE	HG23	H	0.528	0.01
23	1	3	ILE	HD11	H	0.432	0.01
24	1	3	ILE	HD12	H	0.432	0.01
25	1	3	ILE	HD13	H	0.432	0.01
26	1	4	LYS	H	H	7.601	0.01
27	1	4	LYS	HA	H	5.145	0.01
28	1	4	LYS	HB2	H	1.278	0.01
29	1	4	LYS	HB3	H	1.278	0.01
30	1	4	LYS	HG2	H	0.535	0.01
31	1	4	LYS	HD2	H	1.398	0.01
32	1	4	LYS	HD3	H	1.069	0.01
33	1	4	LYS	HE2	H	2.751	0.01
34	1	4	LYS	HE3	H	2.751	0.01
35	1	5	LYS	H	H	8.828	0.01
36	1	5	LYS	HA	H	4.397	0.01
37	1	5	LYS	HB2	H	1.511	0.01
38	1	5	LYS	HB3	H	1.511	0.01
39	1	5	LYS	HG2	H	0.927	0.01
40	1	5	LYS	HG3	H	0.927	0.01
41	1	5	LYS	HD2	H	1.362	0.01
42	1	5	LYS	HD3	H	1.219	0.01
43	1	5	LYS	HE2	H	2.936	0.01
44	1	5	LYS	HE3	H	2.952	0.01
45	1	6	ASP	H	H	8.559	0.01
46	1	6	ASP	HA	H	4.864	0.01
47	1	6	ASP	HB2	H	2.620	0.01
48	1	6	ASP	HB3	H	2.481	0.01
49	1	7	THR	H	H	9.078	0.01
50	1	7	THR	HA	H	5.252	0.01
51	1	7	THR	HB	H	4.174	0.01
52	1	7	THR	HG21	H	1.058	0.01
53	1	7	THR	HG22	H	1.058	0.01
54	1	7	THR	HG23	H	1.058	0.01
55	1	8	PRO	HA	H	4.528	0.01
56	1	8	PRO	HB2	H	1.973	0.01
57	1	8	PRO	HB3	H	1.825	0.01
58	1	8	PRO	HG2	H	1.615	0.01
59	1	8	PRO	HG3	H	1.615	0.01
60	1	9	TYR	H	H	8.235	0.01
61	1	9	TYR	HA	H	4.323	0.01
62	1	9	TYR	HB2	H	2.966	0.01
63	1	9	TYR	HB3	H	2.389	0.01
64	1	9	TYR	HD1	H	7.034	0.01
65	1	9	TYR	HD2	H	7.034	0.01
66	1	9	TYR	HE1	H	6.640	0.01
67	1	9	TYR	HE2	H	6.640	0.01
68	1	10	LYS	H	H	8.016	0.01
69	1	10	LYS	HA	H	4.082	0.01
70	1	10	LYS	HB2	H	1.685	0.01
71	1	10	LYS	HB3	H	1.464	0.01
72	1	10	LYS	HG2	H	1.235	0.01
73	1	10	LYS	HG3	H	1.235	0.01
74	1	10	LYS	HD2	H	1.305	0.01
75	1	10	LYS	HD3	H	1.305	0.01
76	1	10	LYS	HE2	H	2.794	0.01
77	1	10	LYS	HE3	H	2.794	0.01
78	1	11	LYS	H	H	6.573	0.01
79	1	11	LYS	HA	H	3.907	0.01
80	1	11	LYS	HB2	H	1.702	0.01
81	1	11	LYS	HB3	H	1.702	0.01
82	1	11	LYS	HG2	H	1.202	0.01
83	1	11	LYS	HG3	H	1.202	0.01
84	1	11	LYS	HD2	H	1.328	0.01
85	1	11	LYS	HD3	H	1.328	0.01
86	1	11	LYS	HE2	H	2.865	0.01
87	1	11	LYS	HE3	H	2.865	0.01
88	1	12	ARG	H	H	7.119	0.01
89	1	12	ARG	HA	H	4.213	0.01
90	1	12	ARG	HB2	H	1.712	0.01
91	1	12	ARG	HB3	H	1.653	0.01
92	1	12	ARG	HG2	H	1.318	0.01
93	1	12	ARG	HG3	H	1.318	0.01
94	1	12	ARG	HD2	H	3.060	0.01
95	1	12	ARG	HD3	H	2.986	0.01
96	1	15	PRO	HA	H	4.164	0.01
97	1	15	PRO	HD2	H	3.596	0.01
98	1	15	PRO	HD3	H	3.596	0.01
99	1	16	TYR	H	H	7.835	0.01
100	1	16	TYR	HA	H	3.935	0.01
101	1	16	TYR	HB2	H	3.089	0.01
102	1	16	TYR	HB3	H	2.410	0.01
103	1	16	TYR	HD1	H	7.056	0.01
104	1	16	TYR	HD2	H	7.056	0.01
105	1	17	LYS	H	H	7.686	0.01
106	1	17	LYS	HA	H	4.935	0.01
107	1	17	LYS	HB2	H	1.947	0.01
108	1	17	LYS	HB3	H	1.792	0.01
109	1	18	SER	H	H	8.054	0.01
110	1	18	SER	HA	H	4.796	0.01
111	1	18	SER	HB2	H	4.654	0.01
112	1	18	SER	HB3	H	4.654	0.01
113	1	19	GLU	H	H	6.720	0.01
114	1	19	GLU	HA	H	4.044	0.01
115	1	19	GLU	HB2	H	2.337	0.01
116	1	19	GLU	HB3	H	2.293	0.01
117	1	19	GLU	HG2	H	1.620	0.01
118	1	19	GLU	HG3	H	1.620	0.01
119	1	20	CYS	H	H	7.928	0.01
120	1	20	CYS	HA	H	4.801	0.01
121	1	20	CYS	HB2	H	2.730	0.01
122	1	20	CYS	HB3	H	2.477	0.01
123	1	21	LEU	H	H	8.465	0.01
124	1	21	LEU	HA	H	3.858	0.01
125	1	21	LEU	HB2	H	1.775	0.01
126	1	21	LEU	HB3	H	1.730	0.01
127	1	21	LEU	HG	H	1.634	0.01
128	1	21	LEU	HD11	H	0.941	0.01
129	1	21	LEU	HD12	H	0.941	0.01
130	1	21	LEU	HD13	H	0.941	0.01
131	1	21	LEU	HD21	H	0.878	0.01
132	1	21	LEU	HD22	H	0.878	0.01
133	1	21	LEU	HD23	H	0.878	0.01
134	1	22	LYS	H	H	6.940	0.01
135	1	22	LYS	HA	H	4.033	0.01
136	1	22	LYS	HB2	H	1.925	0.01
137	1	22	LYS	HB3	H	1.925	0.01
138	1	22	LYS	HG2	H	1.525	0.01
139	1	22	LYS	HG3	H	1.525	0.01
140	1	22	LYS	HD2	H	1.711	0.01
141	1	22	LYS	HD3	H	1.711	0.01
142	1	22	LYS	HE2	H	2.989	0.01
143	1	22	LYS	HE3	H	2.989	0.01
144	1	23	ALA	H	H	8.588	0.01
145	1	23	ALA	HA	H	4.166	0.01
146	1	23	ALA	HB1	H	1.621	0.01
147	1	23	ALA	HB2	H	1.621	0.01
148	1	23	ALA	HB3	H	1.621	0.01
149	1	24	CYS	H	H	9.035	0.01
150	1	24	CYS	HA	H	4.379	0.01
151	1	24	CYS	HB2	H	3.278	0.01
152	1	24	CYS	HB3	H	2.837	0.01
153	1	25	ALA	H	H	7.930	0.01
154	1	25	ALA	HA	H	4.575	0.01
155	1	25	ALA	HB1	H	1.132	0.01
156	1	25	ALA	HB2	H	1.132	0.01
157	1	25	ALA	HB3	H	1.132	0.01
158	1	26	THR	H	H	8.728	0.01
159	1	26	THR	HA	H	4.165	0.01
160	1	26	THR	HB	H	3.597	0.01
161	1	26	THR	HG21	H	1.170	0.01
162	1	26	THR	HG22	H	1.170	0.01
163	1	26	THR	HG23	H	1.170	0.01
164	1	27	SER	H	H	8.049	0.01
165	1	27	SER	HA	H	4.294	0.01
166	1	27	SER	HB2	H	3.044	0.01
167	1	27	SER	HB3	H	3.044	0.01
168	1	28	PHE	H	H	7.418	0.01
169	1	28	PHE	HA	H	4.709	0.01
170	1	28	PHE	HB2	H	3.171	0.01
171	1	28	PHE	HB3	H	2.661	0.01
172	1	29	THR	H	H	9.079	0.01
173	1	29	THR	HA	H	5.253	0.01
174	1	30	GLY	H	H	7.270	0.01
175	1	30	GLY	HA2	H	4.175	0.01
176	1	30	GLY	HA3	H	4.175	0.01
177	1	31	GLY	H	H	7.187	0.01
178	1	31	GLY	HA2	H	4.384	0.01
179	1	31	GLY	HA3	H	4.384	0.01
180	1	32	ASP	H	H	8.557	0.01
181	1	33	GLU	H	H	9.077	0.01
182	1	33	GLU	HA	H	3.789	0.01
183	1	34	SER	H	H	8.534	0.01
184	1	34	SER	HA	H	4.274	0.01
185	1	34	SER	HB2	H	3.995	0.01
186	1	34	SER	HB3	H	3.995	0.01
187	1	35	ARG	H	H	6.653	0.01
188	1	35	ARG	HA	H	4.361	0.01
189	1	35	ARG	HB2	H	2.693	0.01
190	1	35	ARG	HB3	H	1.769	0.01
191	1	35	ARG	HG2	H	1.566	0.01
192	1	35	ARG	HG3	H	1.486	0.01
193	1	35	ARG	HD2	H	3.276	0.01
194	1	35	ARG	HD3	H	3.181	0.01
195	1	35	ARG	HE	H	6.810	0.01
196	1	36	ILE	H	H	7.411	0.01
197	1	36	ILE	HA	H	4.426	0.01
198	1	36	ILE	HB	H	2.469	0.01
199	1	36	ILE	HG12	H	1.361	0.01
200	1	36	ILE	HG13	H	1.361	0.01
201	1	36	ILE	HG21	H	0.835	0.01
202	1	36	ILE	HG22	H	0.835	0.01
203	1	36	ILE	HG23	H	0.835	0.01
204	1	36	ILE	HD11	H	0.626	0.01
205	1	36	ILE	HD12	H	0.626	0.01
206	1	36	ILE	HD13	H	0.626	0.01
207	1	37	GLN	H	H	9.085	0.01
208	1	37	GLN	HA	H	4.209	0.01
209	1	37	GLN	HB2	H	1.993	0.01
210	1	37	GLN	HB3	H	1.886	0.01
211	1	37	GLN	HG2	H	2.285	0.01
212	1	37	GLN	HG3	H	2.215	0.01
213	1	38	GLU	H	H	7.815	0.01
214	1	38	GLU	HA	H	4.466	0.01
215	1	38	GLU	HB2	H	2.005	0.01
216	1	38	GLU	HB3	H	1.684	0.01
217	1	38	GLU	HG2	H	2.140	0.01
218	1	38	GLU	HG3	H	2.140	0.01
219	1	39	GLY	H	H	8.689	0.01
220	1	39	GLY	HA2	H	5.149	0.01
221	1	39	GLY	HA3	H	2.949	0.01
222	1	40	LYS	H	H	9.522	0.01
223	1	40	LYS	HA	H	4.923	0.01
224	1	40	LYS	HB2	H	2.019	0.01
225	1	40	LYS	HB3	H	1.870	0.01
226	1	40	LYS	HG2	H	1.491	0.01
227	1	40	LYS	HG3	H	1.455	0.01
228	1	40	LYS	HD2	H	1.761	0.01
229	1	40	LYS	HD3	H	1.761	0.01
230	1	41	PRO	HA	H	4.678	0.01
231	1	41	PRO	HB2	H	2.055	0.01
232	1	41	PRO	HB3	H	2.055	0.01
233	1	41	PRO	HG2	H	1.471	0.01
234	1	41	PRO	HG3	H	1.237	0.01
235	1	41	PRO	HD2	H	3.742	0.01
236	1	41	PRO	HD3	H	3.742	0.01
237	1	42	GLY	H	H	8.475	0.01
238	1	42	GLY	HA2	H	3.559	0.01
239	1	42	GLY	HA3	H	4.444	0.01
240	1	43	PHE	H	H	8.354	0.01
241	1	43	PHE	HA	H	4.599	0.01
242	1	43	PHE	HB2	H	3.063	0.01
243	1	43	PHE	HB3	H	3.015	0.01
244	1	44	PHE	H	H	9.806	0.01
245	1	44	PHE	HA	H	4.513	0.01
246	1	44	PHE	HB2	H	3.230	0.01
247	1	44	PHE	HB3	H	2.509	0.01
248	1	45	LYS	H	H	7.613	0.01
249	1	45	LYS	HA	H	5.045	0.01
250	1	45	LYS	HB2	H	1.978	0.01
251	1	45	LYS	HB3	H	1.978	0.01
252	1	45	LYS	HG2	H	1.616	0.01
253	1	45	LYS	HG3	H	1.616	0.01
254	1	45	LYS	HD2	H	0.908	0.01
255	1	45	LYS	HD3	H	0.908	0.01
256	1	46	CYS	H	H	8.797	0.01
257	1	46	CYS	HA	H	5.093	0.01
258	1	46	CYS	HB2	H	2.495	0.01
259	1	46	CYS	HB3	H	2.433	0.01
260	1	47	THR	H	H	9.288	0.01
261	1	47	THR	HA	H	4.866	0.01
262	1	47	THR	HB	H	3.935	0.01
263	1	47	THR	HG21	H	1.019	0.01
264	1	47	THR	HG22	H	1.019	0.01
265	1	47	THR	HG23	H	1.019	0.01
266	1	48	CYS	H	H	9.148	0.01
267	1	48	CYS	HA	H	5.288	0.01
268	1	48	CYS	HB2	H	3.370	0.01
269	1	48	CYS	HB3	H	2.866	0.01
270	1	49	TYR	H	H	9.085	0.01
271	1	49	TYR	HA	H	5.594	0.01
272	1	49	TYR	HB2	H	3.072	0.01
273	1	49	TYR	HB3	H	2.641	0.01
274	1	49	TYR	HD1	H	6.655	0.01
275	1	49	TYR	HD2	H	6.655	0.01
276	1	49	TYR	HE1	H	6.572	0.01
277	1	49	TYR	HE2	H	6.572	0.01
278	1	50	PHE	H	H	9.199	0.01
279	1	50	PHE	HA	H	5.759	0.01
280	1	50	PHE	HB2	H	3.060	0.01
281	1	50	PHE	HB3	H	2.880	0.01
282	1	51	THR	H	H	8.653	0.01
283	1	51	THR	HA	H	5.161	0.01
284	1	51	THR	HB	H	4.350	0.01
285	1	51	THR	HG21	H	1.223	0.01
286	1	51	THR	HG22	H	1.223	0.01
287	1	51	THR	HG23	H	1.223	0.01
288	1	52	THR	H	H	8.356	0.01
289	1	52	THR	HA	H	4.450	0.01
290	1	52	THR	HB	H	4.390	0.01
291	1	52	THR	HG21	H	1.223	0.01
292	1	52	THR	HG22	H	1.223	0.01
293	1	52	THR	HG23	H	1.223	0.01
294	1	53	GLY	H	H	8.012	0.01
295	1	53	GLY	HA2	H	3.805	0.01
296	1	53	GLY	HA3	H	3.741	0.01

Protein Blocks Logo

Calculated from 20 models in PDB: 5X0S, Strand ID: A Detail

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Release date

2017-02-15

Citation

Centipedes subdue giant prey by blocking KCNQ channels
Luo, L., Li, B., Wang, S., Wu, F., Wang, X., Liang, P., Ombati, R., Chen, J., Lu, X., Cui, J., Lu, Q., Zhang, L., Zhou, M., Tian, C., Yang, S., Lai, R.
Proc. Natl. Acad. Sci. U. S. A. (2018), 115, 1646-1651, PubMed 29358396 , DOI 10.1073/pnas.1714760115 , Abstract

Related entities 1. SsTx, : 1 : 2 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 4 contents Detail