BMRB: 25774

Chemical Shift Assignments and Structure Determination for spider toxin, U4-agatoxin-Ao1a

Authors

Pineda, S.S., Chin, Y.K-Y., Mobli, M.S., King, G.F.

Assembly

spider toxin, U4-agatoxin-Ao1a

Entity

1. spider toxin, U4-agatoxin-Ao1a (polymer, Thiol state: all disulfide bound), 32 monomers, 3421.095 Da Detail

GYCAEKGIKC HNIHCCSGLT CKCKGSSCVC RK

Formula weight

3421.095 Da

Entity Connection

disulfide 4 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS16:SG
2	disulfide	sing	1:CYS10:SG	1:CYS21:SG
3	disulfide	sing	1:CYS15:SG	1:CYS30:SG
4	disulfide	sing	1:CYS23:SG	1:CYS28:SG

Source organism

Agelena orientalis

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 191, ¹³C: 124, ¹⁵N: 31 assignments Detail

Download

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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	3.845	0.02	2
2	1	1	GLY	HA3	H	3.794	0.02	2
3	1	1	GLY	CA	C	43.323	0.3	1
4	1	2	TYR	HA	H	4.663	0.02	1
5	1	2	TYR	HB2	H	3.000	0.02	2
6	1	2	TYR	HB3	H	3.000	0.02	2
7	1	2	TYR	HD1	H	7.116	0.02	3
8	1	2	TYR	HD2	H	7.116	0.02	3
9	1	2	TYR	HE1	H	6.819	0.02	3
10	1	2	TYR	HE2	H	6.819	0.02	3
11	1	2	TYR	C	C	174.244	0.3	1
12	1	2	TYR	CA	C	58.213	0.3	1
13	1	2	TYR	CB	C	38.908	0.3	1
14	1	2	TYR	CD1	C	133.206	0.3	1
15	1	2	TYR	CD2	C	133.206	0.3	1
16	1	2	TYR	CE1	C	118.415	0.3	1
17	1	2	TYR	CE2	C	118.415	0.3	1
18	1	3	CYS	H	H	7.731	0.02	1
19	1	3	CYS	HA	H	4.654	0.02	1
20	1	3	CYS	HB2	H	2.894	0.02	2
21	1	3	CYS	HB3	H	2.788	0.02	2
22	1	3	CYS	C	C	171.612	0.3	1
23	1	3	CYS	CA	C	53.192	0.3	1
24	1	3	CYS	CB	C	43.550	0.3	1
25	1	3	CYS	N	N	117.243	0.2	1
26	1	4	ALA	H	H	8.741	0.02	1
27	1	4	ALA	HA	H	4.350	0.02	1
28	1	4	ALA	HB1	H	1.209	0.02	1
29	1	4	ALA	HB2	H	1.209	0.02	1
30	1	4	ALA	HB3	H	1.209	0.02	1
31	1	4	ALA	C	C	174.551	0.3	1
32	1	4	ALA	CA	C	51.686	0.3	1
33	1	4	ALA	CB	C	20.708	0.3	1
34	1	4	ALA	N	N	124.308	0.2	1
35	1	5	GLU	H	H	7.485	0.02	1
36	1	5	GLU	HA	H	4.059	0.02	1
37	1	5	GLU	HB2	H	2.232	0.02	2
38	1	5	GLU	HB3	H	1.751	0.02	2
39	1	5	GLU	HG2	H	2.383	0.02	2
40	1	5	GLU	HG3	H	2.300	0.02	2
41	1	5	GLU	C	C	174.552	0.3	1
42	1	5	GLU	CA	C	55.118	0.3	1
43	1	5	GLU	CB	C	30.822	0.3	1
44	1	5	GLU	CG	C	36.918	0.3	1
45	1	5	GLU	N	N	122.139	0.2	1
46	1	6	LYS	H	H	8.305	0.02	1
47	1	6	LYS	HA	H	3.579	0.02	1
48	1	6	LYS	HB2	H	1.746	0.02	2
49	1	6	LYS	HB3	H	1.746	0.02	2
50	1	6	LYS	HG2	H	1.422	0.02	2
51	1	6	LYS	HG3	H	1.422	0.02	2
52	1	6	LYS	HD2	H	1.768	0.02	2
53	1	6	LYS	HD3	H	1.650	0.02	2
54	1	6	LYS	HE2	H	2.980	0.02	2
55	1	6	LYS	HE3	H	2.980	0.02	2
56	1	6	LYS	C	C	177.718	0.3	1
57	1	6	LYS	CA	C	58.722	0.3	1
58	1	6	LYS	CB	C	32.151	0.3	1
59	1	6	LYS	CG	C	24.616	0.3	1
60	1	6	LYS	CD	C	29.599	0.3	1
61	1	6	LYS	CE	C	41.865	0.3	1
62	1	6	LYS	N	N	118.547	0.2	1
63	1	7	GLY	H	H	9.325	0.02	1
64	1	7	GLY	HA2	H	4.230	0.02	2
65	1	7	GLY	HA3	H	3.436	0.02	2
66	1	7	GLY	C	C	173.076	0.3	1
67	1	7	GLY	CA	C	45.337	0.3	1
68	1	7	GLY	N	N	112.594	0.2	1
69	1	8	ILE	H	H	7.891	0.02	1
70	1	8	ILE	HA	H	4.273	0.02	1
71	1	8	ILE	HB	H	2.357	0.02	1
72	1	8	ILE	HG12	H	1.324	0.02	2
73	1	8	ILE	HG13	H	1.206	0.02	2
74	1	8	ILE	HG21	H	1.170	0.02	1
75	1	8	ILE	HG22	H	1.170	0.02	1
76	1	8	ILE	HG23	H	1.170	0.02	1
77	1	8	ILE	HD11	H	0.741	0.02	1
78	1	8	ILE	HD12	H	0.741	0.02	1
79	1	8	ILE	HD13	H	0.741	0.02	1
80	1	8	ILE	C	C	175.536	0.3	1
81	1	8	ILE	CA	C	57.706	0.3	1
82	1	8	ILE	CB	C	35.159	0.3	1
83	1	8	ILE	CG1	C	27.171	0.3	1
84	1	8	ILE	CG2	C	17.152	0.3	1
85	1	8	ILE	CD1	C	9.168	0.3	1
86	1	8	ILE	N	N	123.445	0.2	1
87	1	9	LYS	H	H	8.048	0.02	1
88	1	9	LYS	HA	H	4.893	0.02	1
89	1	9	LYS	HB2	H	2.298	0.02	2
90	1	9	LYS	HB3	H	1.963	0.02	2
91	1	9	LYS	HG2	H	1.801	0.02	2
92	1	9	LYS	HG3	H	1.596	0.02	2
93	1	9	LYS	HD2	H	1.838	0.02	2
94	1	9	LYS	HD3	H	1.809	0.02	2
95	1	9	LYS	HE2	H	3.043	0.02	2
96	1	9	LYS	HE3	H	3.043	0.02	2
97	1	9	LYS	C	C	177.569	0.3	1
98	1	9	LYS	CA	C	57.835	0.3	1
99	1	9	LYS	CB	C	33.578	0.3	1
100	1	9	LYS	CG	C	25.964	0.3	1
101	1	9	LYS	CD	C	29.699	0.3	1
102	1	9	LYS	CE	C	42.220	0.3	1
103	1	9	LYS	N	N	124.612	0.2	1
104	1	10	CYS	H	H	7.932	0.02	1
105	1	10	CYS	HA	H	5.239	0.02	1
106	1	10	CYS	HB2	H	3.741	0.02	2
107	1	10	CYS	HB3	H	3.058	0.02	2
108	1	10	CYS	C	C	173.923	0.3	1
109	1	10	CYS	CA	C	55.007	0.3	1
110	1	10	CYS	CB	C	44.349	0.3	1
111	1	10	CYS	N	N	113.935	0.2	1
112	1	11	HIS	H	H	8.308	0.02	1
113	1	11	HIS	HA	H	4.377	0.02	1
114	1	11	HIS	HB2	H	3.104	0.02	2
115	1	11	HIS	HB3	H	3.061	0.02	2
116	1	11	HIS	HD2	H	7.041	0.02	1
117	1	11	HIS	HE1	H	7.823	0.02	1
118	1	11	HIS	C	C	176.326	0.3	1
119	1	11	HIS	CA	C	58.730	0.3	1
120	1	11	HIS	CB	C	29.516	0.3	1
121	1	11	HIS	CD2	C	120.512	0.3	1
122	1	11	HIS	CE1	C	139.454	0.3	1
123	1	11	HIS	N	N	119.702	0.2	1
124	1	12	ASN	H	H	7.848	0.02	1
125	1	12	ASN	HA	H	4.695	0.02	1
126	1	12	ASN	HB2	H	2.760	0.02	2
127	1	12	ASN	HB3	H	2.628	0.02	2
128	1	12	ASN	HD21	H	7.460	0.02	2
129	1	12	ASN	HD22	H	6.701	0.02	2
130	1	12	ASN	C	C	173.674	0.3	1
131	1	12	ASN	CA	C	52.527	0.3	1
132	1	12	ASN	CB	C	38.942	0.3	1
133	1	12	ASN	N	N	115.611	0.2	1
134	1	12	ASN	ND2	N	110.848	0.2	1
135	1	13	ILE	H	H	7.054	0.02	1
136	1	13	ILE	HA	H	4.261	0.02	1
137	1	13	ILE	HB	H	1.708	0.02	1
138	1	13	ILE	HG12	H	1.416	0.02	2
139	1	13	ILE	HG13	H	1.140	0.02	2
140	1	13	ILE	HG21	H	0.800	0.02	1
141	1	13	ILE	HG22	H	0.800	0.02	1
142	1	13	ILE	HG23	H	0.800	0.02	1
143	1	13	ILE	HD11	H	0.729	0.02	1
144	1	13	ILE	HD12	H	0.729	0.02	1
145	1	13	ILE	HD13	H	0.729	0.02	1
146	1	13	ILE	C	C	172.744	0.3	1
147	1	13	ILE	CA	C	59.618	0.3	1
148	1	13	ILE	CB	C	40.504	0.3	1
149	1	13	ILE	CG1	C	27.375	0.3	1
150	1	13	ILE	CG2	C	17.263	0.3	1
151	1	13	ILE	CD1	C	13.771	0.3	1
152	1	13	ILE	N	N	118.184	0.2	1
153	1	14	HIS	H	H	8.013	0.02	1
154	1	14	HIS	HA	H	4.717	0.02	1
155	1	14	HIS	HB2	H	3.193	0.02	2
156	1	14	HIS	HB3	H	3.193	0.02	2
157	1	14	HIS	HD2	H	7.230	0.02	1
158	1	14	HIS	HE1	H	8.332	0.02	1
159	1	14	HIS	C	C	175.954	0.3	1
160	1	14	HIS	CA	C	54.895	0.3	1
161	1	14	HIS	CB	C	29.829	0.3	1
162	1	14	HIS	CD2	C	119.802	0.3	1
163	1	14	HIS	CE1	C	137.186	0.3	1
164	1	14	HIS	N	N	120.609	0.2	1
165	1	15	CYS	H	H	9.081	0.02	1
166	1	15	CYS	HA	H	5.127	0.02	1
167	1	15	CYS	HB2	H	3.113	0.02	2
168	1	15	CYS	HB3	H	2.524	0.02	2
169	1	15	CYS	C	C	176.395	0.3	1
170	1	15	CYS	CA	C	55.568	0.3	1
171	1	15	CYS	CB	C	40.338	0.3	1
172	1	15	CYS	N	N	119.563	0.2	1
173	1	16	CYS	H	H	9.281	0.02	1
174	1	16	CYS	HA	H	4.522	0.02	1
175	1	16	CYS	HB2	H	3.386	0.02	2
176	1	16	CYS	HB3	H	2.423	0.02	2
177	1	16	CYS	C	C	172.736	0.3	1
178	1	16	CYS	CA	C	54.177	0.3	1
179	1	16	CYS	CB	C	40.089	0.3	1
180	1	16	CYS	N	N	121.881	0.2	1
181	1	17	SER	H	H	8.285	0.02	1
182	1	17	SER	HA	H	4.172	0.02	1
183	1	17	SER	HB2	H	3.838	0.02	2
184	1	17	SER	HB3	H	3.838	0.02	2
185	1	17	SER	C	C	175.157	0.3	1
186	1	17	SER	CA	C	60.333	0.3	1
187	1	17	SER	CB	C	63.147	0.3	1
188	1	17	SER	N	N	113.412	0.2	1
189	1	18	GLY	H	H	8.859	0.02	1
190	1	18	GLY	HA2	H	4.267	0.02	2
191	1	18	GLY	HA3	H	3.676	0.02	2
192	1	18	GLY	C	C	173.845	0.3	1
193	1	18	GLY	CA	C	44.973	0.3	1
194	1	18	GLY	N	N	113.633	0.2	1
195	1	19	LEU	H	H	7.740	0.02	1
196	1	19	LEU	HA	H	4.835	0.02	1
197	1	19	LEU	HB2	H	2.099	0.02	2
198	1	19	LEU	HB3	H	1.156	0.02	2
199	1	19	LEU	HG	H	1.402	0.02	1
200	1	19	LEU	HD11	H	0.789	0.02	2
201	1	19	LEU	HD12	H	0.789	0.02	2
202	1	19	LEU	HD13	H	0.789	0.02	2
203	1	19	LEU	HD21	H	0.680	0.02	2
204	1	19	LEU	HD22	H	0.680	0.02	2
205	1	19	LEU	HD23	H	0.680	0.02	2
206	1	19	LEU	C	C	175.853	0.3	1
207	1	19	LEU	CA	C	53.244	0.3	1
208	1	19	LEU	CB	C	44.962	0.3	1
209	1	19	LEU	CG	C	26.728	0.3	1
210	1	19	LEU	CD1	C	26.600	0.3	2
211	1	19	LEU	CD2	C	23.218	0.3	2
212	1	19	LEU	N	N	120.281	0.2	1
213	1	20	THR	H	H	9.200	0.02	1
214	1	20	THR	HA	H	4.466	0.02	1
215	1	20	THR	HB	H	3.850	0.02	1
216	1	20	THR	HG21	H	1.133	0.02	1
217	1	20	THR	HG22	H	1.133	0.02	1
218	1	20	THR	HG23	H	1.133	0.02	1
219	1	20	THR	C	C	172.641	0.3	1
220	1	20	THR	CA	C	61.354	0.3	1
221	1	20	THR	CB	C	71.582	0.3	1
222	1	20	THR	CG2	C	21.438	0.3	1
223	1	20	THR	N	N	115.828	0.2	1
224	1	21	CYS	H	H	9.090	0.02	1
225	1	21	CYS	HA	H	4.649	0.02	1
226	1	21	CYS	HB2	H	3.378	0.02	2
227	1	21	CYS	HB3	H	2.988	0.02	2
228	1	21	CYS	C	C	173.243	0.3	1
229	1	21	CYS	CA	C	55.419	0.3	1
230	1	21	CYS	CB	C	38.426	0.3	1
231	1	21	CYS	N	N	126.487	0.2	1
232	1	22	LYS	H	H	8.597	0.02	1
233	1	22	LYS	HA	H	4.690	0.02	1
234	1	22	LYS	HB2	H	1.823	0.02	2
235	1	22	LYS	HB3	H	1.737	0.02	2
236	1	22	LYS	HG2	H	1.410	0.02	2
237	1	22	LYS	HG3	H	1.316	0.02	2
238	1	22	LYS	HD2	H	1.673	0.02	2
239	1	22	LYS	HD3	H	1.581	0.02	2
240	1	22	LYS	HE2	H	2.896	0.02	2
241	1	22	LYS	HE3	H	2.857	0.02	2
242	1	22	LYS	C	C	176.568	0.3	1
243	1	22	LYS	CA	C	55.210	0.3	1
244	1	22	LYS	CB	C	34.223	0.3	1
245	1	22	LYS	CG	C	25.007	0.3	1
246	1	22	LYS	CD	C	29.219	0.3	1
247	1	22	LYS	CE	C	42.042	0.3	1
248	1	22	LYS	N	N	131.945	0.2	1
249	1	23	CYS	H	H	9.120	0.02	1
250	1	23	CYS	HA	H	5.535	0.02	1
251	1	23	CYS	HB2	H	2.978	0.02	2
252	1	23	CYS	HB3	H	2.917	0.02	2
253	1	23	CYS	C	C	174.228	0.3	1
254	1	23	CYS	CA	C	55.640	0.3	1
255	1	23	CYS	CB	C	46.201	0.3	1
256	1	23	CYS	N	N	125.050	0.2	1
257	1	24	LYS	H	H	8.648	0.02	1
258	1	24	LYS	HA	H	4.431	0.02	1
259	1	24	LYS	HB2	H	1.850	0.02	2
260	1	24	LYS	HB3	H	1.730	0.02	2
261	1	24	LYS	HG2	H	1.415	0.02	2
262	1	24	LYS	HG3	H	1.330	0.02	2
263	1	24	LYS	C	C	176.675	0.3	1
264	1	24	LYS	CA	C	55.898	0.3	1
265	1	24	LYS	CB	C	33.498	0.3	1
266	1	24	LYS	CG	C	24.660	0.3	1
267	1	24	LYS	N	N	126.053	0.2	1
268	1	25	GLY	H	H	9.088	0.02	1
269	1	25	GLY	HA2	H	4.042	0.02	2
270	1	25	GLY	HA3	H	3.683	0.02	2
271	1	25	GLY	C	C	175.184	0.3	1
272	1	25	GLY	CA	C	46.929	0.3	1
273	1	25	GLY	N	N	117.994	0.2	1
274	1	26	SER	H	H	8.861	0.02	1
275	1	26	SER	HA	H	4.450	0.02	1
276	1	26	SER	HB2	H	4.045	0.02	2
277	1	26	SER	HB3	H	3.890	0.02	2
278	1	26	SER	C	C	174.020	0.3	1
279	1	26	SER	CA	C	58.716	0.3	1
280	1	26	SER	CB	C	63.592	0.3	1
281	1	26	SER	N	N	120.829	0.2	1
282	1	27	SER	H	H	7.768	0.02	1
283	1	27	SER	HA	H	4.776	0.02	1
284	1	27	SER	HB2	H	3.973	0.02	2
285	1	27	SER	HB3	H	3.813	0.02	2
286	1	27	SER	C	C	173.631	0.3	1
287	1	27	SER	CA	C	57.139	0.3	1
288	1	27	SER	CB	C	63.868	0.3	1
289	1	27	SER	N	N	116.445	0.2	1
290	1	28	CYS	H	H	8.526	0.02	1
291	1	28	CYS	HA	H	5.358	0.02	1
292	1	28	CYS	HB2	H	2.782	0.02	2
293	1	28	CYS	HB3	H	2.534	0.02	2
294	1	28	CYS	C	C	174.356	0.3	1
295	1	28	CYS	CA	C	55.348	0.3	1
296	1	28	CYS	CB	C	46.564	0.3	1
297	1	28	CYS	N	N	127.587	0.2	1
298	1	29	VAL	H	H	8.506	0.02	1
299	1	29	VAL	HA	H	4.695	0.02	1
300	1	29	VAL	HB	H	1.688	0.02	1
301	1	29	VAL	HG11	H	0.758	0.02	2
302	1	29	VAL	HG12	H	0.758	0.02	2
303	1	29	VAL	HG13	H	0.758	0.02	2
304	1	29	VAL	HG21	H	0.785	0.02	2
305	1	29	VAL	HG22	H	0.785	0.02	2
306	1	29	VAL	HG23	H	0.785	0.02	2
307	1	29	VAL	C	C	175.385	0.3	1
308	1	29	VAL	CA	C	60.263	0.3	1
309	1	29	VAL	CB	C	37.251	0.3	1
310	1	29	VAL	CG1	C	21.478	0.3	2
311	1	29	VAL	CG2	C	20.219	0.3	2
312	1	29	VAL	N	N	121.407	0.2	1
313	1	30	CYS	H	H	8.074	0.02	1
314	1	30	CYS	HA	H	5.017	0.02	1
315	1	30	CYS	HB2	H	3.245	0.02	2
316	1	30	CYS	HB3	H	2.613	0.02	2
317	1	30	CYS	C	C	175.349	0.3	1
318	1	30	CYS	CA	C	55.851	0.3	1
319	1	30	CYS	CB	C	40.564	0.3	1
320	1	30	CYS	N	N	122.386	0.2	1
321	1	31	ARG	H	H	9.523	0.02	1
322	1	31	ARG	HA	H	4.734	0.02	1
323	1	31	ARG	HB2	H	2.077	0.02	2
324	1	31	ARG	HB3	H	1.687	0.02	2
325	1	31	ARG	HG2	H	1.777	0.02	2
326	1	31	ARG	HG3	H	1.688	0.02	2
327	1	31	ARG	HD2	H	3.259	0.02	2
328	1	31	ARG	HD3	H	3.100	0.02	2
329	1	31	ARG	C	C	174.392	0.3	1
330	1	31	ARG	CA	C	54.271	0.3	1
331	1	31	ARG	CB	C	34.450	0.3	1
332	1	31	ARG	CG	C	26.525	0.3	1
333	1	31	ARG	CD	C	43.502	0.3	1
334	1	31	ARG	N	N	124.994	0.2	1
335	1	32	LYS	H	H	8.360	0.02	1
336	1	32	LYS	HA	H	4.274	0.02	1
337	1	32	LYS	HB2	H	1.816	0.02	2
338	1	32	LYS	HB3	H	1.638	0.02	2
339	1	32	LYS	HG2	H	1.454	0.02	2
340	1	32	LYS	HG3	H	1.454	0.02	2
341	1	32	LYS	HE2	H	2.990	0.02	2
342	1	32	LYS	HE3	H	2.990	0.02	2
343	1	32	LYS	CA	C	58.562	0.3	1
344	1	32	LYS	CB	C	33.313	0.3	1
345	1	32	LYS	CG	C	25.309	0.3	1
346	1	32	LYS	N	N	126.503	0.2	1

Protein Blocks Logo

Calculated from 20 models in PDB: 2N6N, Strand ID: A Detail

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Release date

2016-08-24

Citation

Structural venomics reveals evolution of a complex venom by duplication and diversification of an ancient peptide-encoding gene
Pineda, S.S., Chin, Y.K., Undheim, E., Senff, S., Mobli, M., Dauly, C., Escoubas, P., Nicholson, G.M., Kaas, Q., Guo, S., Herzig, V., Mattick, J.S., King, G.F.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 11399-11408, PubMed 32398368 , DOI 10.1073/pnas.1914536117 , Abstract

Related entities 1. spider toxin, U4-agatoxin-Ao1a, : 1 : 1 : 11 entities Detail

Experiments performed 9 experiments Detail

NMR combined restraints 4 contents Detail