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BMRB: 30846

7LGL

Structural characterization of two b-KTx scorpion toxins. One of them blocks human KCNQ1 potassium channels

Authors

del Rio-Portilla, F., Lopez-Giraldo, A.E.

Assembly

Potassium channel toxin TcoKIK

Entity

1. Potassium channel toxin TcoKIK (polymer, Thiol state: all disulfide bound), 47 monomers, 5284.073 Da Detail

KIKSGWERLT SESEYACPAI DKFCEDHCAA KKAVGKCDDF KCNCIKL

Formula weight

5284.073 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS17:SG	1:CYS37:SG
2	disulfide	sing	1:CYS24:SG	1:CYS42:SG
3	disulfide	sing	1:CYS28:SG	1:CYS44:SG

Source organism

Tityus costatus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 300 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	2	ILE	H	H	8.578	0.004
2	1	2	ILE	HA	H	4.475	1.076
3	1	2	ILE	HB	H	1.825	0.007
4	1	2	ILE	HG12	H	1.189	0.002
5	1	2	ILE	HG13	H	1.470	0.007
6	1	2	ILE	HG21	H	0.926	0.007
7	1	2	ILE	HG22	H	0.926	0.007
8	1	2	ILE	HG23	H	0.926	0.007
9	1	2	ILE	HD11	H	0.837	0.001
10	1	2	ILE	HD12	H	0.837	0.001
11	1	2	ILE	HD13	H	0.837	0.001
12	1	3	LYS	H	H	8.212	1.078
13	1	3	LYS	HA	H	4.325	0.001
14	1	3	LYS	HB2	H	1.733	0.004
15	1	3	LYS	HB3	H	1.814	0.004
16	1	3	LYS	HG2	H	1.412	0.004
17	1	3	LYS	HG3	H	1.412	0.004
18	1	3	LYS	HD2	H	1.637	0.002
19	1	3	LYS	HD3	H	1.637	0.002
20	1	3	LYS	HE2	H	2.956	0.003
21	1	3	LYS	HE3	H	2.956	0.003
22	1	4	SER	H	H	8.349	0.000
23	1	4	SER	HA	H	4.417	0.000
24	1	4	SER	HB2	H	3.818	0.001
25	1	4	SER	HB3	H	3.818	0.001
26	1	5	GLY	H	H	8.531	0.001
27	1	5	GLY	HA2	H	3.941	0.004
28	1	5	GLY	HA3	H	3.941	0.004
29	1	6	TRP	H	H	7.980	0.000
30	1	6	TRP	HA	H	4.595	0.000
31	1	6	TRP	HB2	H	3.173	0.003
32	1	6	TRP	HB3	H	3.261	0.000
33	1	6	TRP	HD1	H	7.248	0.003
34	1	6	TRP	HE1	H	10.117	0.000
35	1	6	TRP	HE3	H	7.549	0.000
36	1	6	TRP	HZ2	H	7.464	0.000
37	1	6	TRP	HZ3	H	7.118	0.002
38	1	6	TRP	HH2	H	7.213	0.000
39	1	7	GLU	H	H	8.471	0.000
40	1	7	GLU	HA	H	4.397	0.000
41	1	7	GLU	HB2	H	1.980	0.001
42	1	7	GLU	HB3	H	1.980	0.001
43	1	7	GLU	HG2	H	2.129	0.000
44	1	7	GLU	HG3	H	2.461	0.000
45	1	8	ARG	H	H	8.062	0.000
46	1	8	ARG	HA	H	4.148	0.006
47	1	8	ARG	HB2	H	1.688	0.000
48	1	8	ARG	HB3	H	1.774	0.005
49	1	8	ARG	HG2	H	1.558	0.004
50	1	8	ARG	HG3	H	1.558	0.004
51	1	8	ARG	HD2	H	3.154	0.004
52	1	8	ARG	HD3	H	3.154	0.004
53	1	8	ARG	HE	H	7.153	0.003
54	1	9	LEU	H	H	8.172	0.000
55	1	9	LEU	HA	H	4.364	0.002
56	1	9	LEU	HB2	H	1.596	0.000
57	1	9	LEU	HB3	H	1.666	0.001
58	1	9	LEU	HG	H	1.377	0.004
59	1	9	LEU	HD11	H	0.839	0.002
60	1	9	LEU	HD12	H	0.839	0.002
61	1	9	LEU	HD13	H	0.839	0.002
62	1	9	LEU	HD21	H	0.898	0.005
63	1	9	LEU	HD22	H	0.898	0.005
64	1	9	LEU	HD23	H	0.898	0.005
65	1	10	THR	H	H	8.052	0.001
66	1	10	THR	HA	H	4.310	0.007
67	1	10	THR	HB	H	4.207	0.001
68	1	10	THR	HG21	H	1.149	0.005
69	1	10	THR	HG22	H	1.149	0.005
70	1	10	THR	HG23	H	1.149	0.005
71	1	11	SER	H	H	8.136	0.001
72	1	11	SER	HA	H	4.274	0.005
73	1	11	SER	HB2	H	3.661	0.004
74	1	11	SER	HB3	H	3.661	0.004
75	1	12	GLU	H	H	7.994	0.000
76	1	12	GLU	HA	H	4.175	0.004
77	1	12	GLU	HB2	H	1.621	0.003
78	1	12	GLU	HB3	H	1.824	0.004
79	1	12	GLU	HG2	H	2.224	0.005
80	1	12	GLU	HG3	H	2.224	0.005
81	1	13	SER	H	H	7.875	0.001
82	1	13	SER	HA	H	4.454	0.003
83	1	13	SER	HB2	H	3.713	0.005
84	1	13	SER	HB3	H	4.004	0.006
85	1	14	GLU	H	H	8.062	0.001
86	1	14	GLU	HA	H	4.121	0.000
87	1	14	GLU	HB2	H	1.895	0.007
88	1	14	GLU	HB3	H	1.895	0.007
89	1	14	GLU	HG2	H	2.120	0.005
90	1	14	GLU	HG3	H	2.151	0.000
91	1	15	TYR	H	H	8.417	0.003
92	1	15	TYR	HA	H	3.893	0.011
93	1	15	TYR	HB2	H	2.739	0.002
94	1	15	TYR	HB3	H	2.988	0.007
95	1	15	TYR	HD1	H	6.750	0.001
96	1	15	TYR	HD2	H	6.750	0.001
97	1	15	TYR	HE1	H	6.477	0.003
98	1	15	TYR	HE2	H	6.477	0.003
99	1	16	ALA	H	H	8.114	0.000
100	1	16	ALA	HA	H	4.349	0.000
101	1	16	ALA	HB1	H	1.179	0.000
102	1	16	ALA	HB2	H	1.179	0.000
103	1	16	ALA	HB3	H	1.179	0.000
104	1	17	CYS	H	H	8.252	0.000
105	1	17	CYS	HA	H	4.449	0.001
106	1	17	CYS	HB3	H	3.863	0.006
107	1	18	PRO	HA	H	4.664	0.003
108	1	18	PRO	HB2	H	2.144	0.001
109	1	18	PRO	HB3	H	2.384	0.000
110	1	18	PRO	HG2	H	1.668	0.000
111	1	18	PRO	HG3	H	1.668	0.000
112	1	18	PRO	HD2	H	2.844	0.001
113	1	18	PRO	HD3	H	3.497	0.000
114	1	19	ALA	H	H	7.837	0.000
115	1	19	ALA	HA	H	4.058	0.004
116	1	19	ALA	HB1	H	1.552	0.005
117	1	19	ALA	HB2	H	1.552	0.005
118	1	19	ALA	HB3	H	1.552	0.005
119	1	20	ILE	H	H	7.655	0.001
120	1	20	ILE	HA	H	4.402	0.009
121	1	20	ILE	HB	H	1.926	0.006
122	1	20	ILE	HG12	H	1.152	0.007
123	1	20	ILE	HG13	H	1.152	0.007
124	1	20	ILE	HG21	H	0.973	0.004
125	1	20	ILE	HG22	H	0.973	0.004
126	1	20	ILE	HG23	H	0.973	0.004
127	1	20	ILE	HD11	H	0.926	0.005
128	1	20	ILE	HD12	H	0.926	0.005
129	1	20	ILE	HD13	H	0.926	0.005
130	1	21	ASP	HA	H	3.825	0.001
131	1	21	ASP	HB2	H	2.902	0.002
132	1	21	ASP	HB3	H	3.037	0.005
133	1	22	LYS	HA	H	3.897	0.002
134	1	22	LYS	HB2	H	2.457	0.002
135	1	22	LYS	HB3	H	2.457	0.002
136	1	22	LYS	HG2	H	2.057	0.003
137	1	22	LYS	HG3	H	2.057	0.003
138	1	22	LYS	HD2	H	2.251	0.004
139	1	22	LYS	HD3	H	2.251	0.004
140	1	22	LYS	HE2	H	2.683	0.004
141	1	22	LYS	HE3	H	2.683	0.004
142	1	23	PHE	H	H	8.477	0.005
143	1	23	PHE	HA	H	4.407	0.004
144	1	23	PHE	HB2	H	2.936	0.005
145	1	23	PHE	HB3	H	3.218	0.003
146	1	23	PHE	HD1	H	7.293	0.000
147	1	23	PHE	HD2	H	7.293	0.000
148	1	23	PHE	HE1	H	7.357	0.000
149	1	23	PHE	HE2	H	7.357	0.000
150	1	24	CYS	H	H	7.352	0.005
151	1	24	CYS	HA	H	4.565	0.000
152	1	24	CYS	HB2	H	3.268	0.007
153	1	24	CYS	HB3	H	3.374	0.013
154	1	25	GLU	H	H	8.330	0.003
155	1	25	GLU	HA	H	4.374	0.003
156	1	25	GLU	HB2	H	1.995	0.005
157	1	25	GLU	HB3	H	1.995	0.005
158	1	25	GLU	HG2	H	2.137	0.007
159	1	25	GLU	HG3	H	2.455	0.008
160	1	26	ASP	H	H	8.249	0.002
161	1	26	ASP	HA	H	4.626	0.003
162	1	26	ASP	HB2	H	2.760	0.003
163	1	26	ASP	HB3	H	2.760	0.003
164	1	27	HIS	H	H	8.057	0.005
165	1	27	HIS	HA	H	4.606	0.003
166	1	27	HIS	HB2	H	2.854	0.003
167	1	27	HIS	HB3	H	3.069	0.000
168	1	27	HIS	HE1	H	6.911	0.137
169	1	28	CYS	H	H	8.125	0.003
170	1	28	CYS	HA	H	4.023	0.003
171	1	28	CYS	HB2	H	2.279	0.004
172	1	29	ALA	H	H	8.704	0.002
173	1	29	ALA	HA	H	4.401	0.006
174	1	29	ALA	HB1	H	1.557	0.006
175	1	29	ALA	HB2	H	1.557	0.006
176	1	29	ALA	HB3	H	1.557	0.006
177	1	30	ALA	H	H	7.199	0.004
178	1	30	ALA	HA	H	4.242	0.003
179	1	30	ALA	HB1	H	1.493	0.002
180	1	30	ALA	HB2	H	1.493	0.002
181	1	30	ALA	HB3	H	1.493	0.002
182	1	31	LYS	H	H	7.390	0.001
183	1	31	LYS	HA	H	4.484	0.007
184	1	31	LYS	HB2	H	1.722	0.247
185	1	31	LYS	HB3	H	2.031	0.230
186	1	31	LYS	HG2	H	1.306	0.005
187	1	31	LYS	HG3	H	1.306	0.005
188	1	31	LYS	HD2	H	1.546	0.003
189	1	31	LYS	HD3	H	1.546	0.003
190	1	31	LYS	HE2	H	2.796	0.002
191	1	31	LYS	HE3	H	2.796	0.002
192	1	32	LYS	H	H	7.923	0.000
193	1	32	LYS	HA	H	3.896	0.001
194	1	32	LYS	HB2	H	1.948	0.001
195	1	32	LYS	HB3	H	2.020	0.007
196	1	32	LYS	HG2	H	1.369	0.000
197	1	32	LYS	HG3	H	1.369	0.000
198	1	32	LYS	HD2	H	1.649	0.000
199	1	32	LYS	HD3	H	1.649	0.000
200	1	33	ALA	H	H	7.484	0.004
201	1	33	ALA	HA	H	4.801	0.012
202	1	33	ALA	HB1	H	1.074	0.006
203	1	33	ALA	HB2	H	1.074	0.006
204	1	33	ALA	HB3	H	1.074	0.006
205	1	34	VAL	H	H	8.640	0.001
206	1	34	VAL	HA	H	4.409	0.001
207	1	34	VAL	HB	H	1.989	0.007
208	1	34	VAL	HG11	H	0.916	0.007
209	1	34	VAL	HG12	H	0.916	0.007
210	1	34	VAL	HG13	H	0.916	0.007
211	1	34	VAL	HG21	H	0.953	0.005
212	1	34	VAL	HG22	H	0.953	0.005
213	1	34	VAL	HG23	H	0.953	0.005
214	1	35	GLY	H	H	8.600	0.001
215	1	35	GLY	HA2	H	3.080	0.005
216	1	35	GLY	HA3	H	5.355	0.006
217	1	36	LYS	H	H	8.851	0.001
218	1	36	LYS	HA	H	4.551	0.003
219	1	36	LYS	HB2	H	1.775	0.002
220	1	36	LYS	HB3	H	1.775	0.002
221	1	36	LYS	HG2	H	1.369	0.002
222	1	36	LYS	HG3	H	1.369	0.002
223	1	36	LYS	HD2	H	1.667	0.001
224	1	36	LYS	HD3	H	1.667	0.001
225	1	36	LYS	HE2	H	2.937	0.006
226	1	36	LYS	HE3	H	2.937	0.006
227	1	37	CYS	H	H	8.914	0.000
228	1	37	CYS	HA	H	5.433	0.000
229	1	37	CYS	HB2	H	2.885	0.000
230	1	37	CYS	HB3	H	3.171	0.002
231	1	38	ASP	H	H	9.380	0.000
232	1	38	ASP	HA	H	4.760	0.001
233	1	38	ASP	HB2	H	2.607	0.003
234	1	38	ASP	HB3	H	2.701	0.005
235	1	39	ASP	H	H	9.215	0.000
236	1	39	ASP	HA	H	3.839	0.003
237	1	39	ASP	HB2	H	2.906	0.000
238	1	39	ASP	HB3	H	3.041	0.000
239	1	40	PHE	H	H	7.478	0.001
240	1	40	PHE	HA	H	4.277	0.000
241	1	40	PHE	HB2	H	2.964	0.000
242	1	40	PHE	HB3	H	3.311	0.000
243	1	40	PHE	HD1	H	7.294	0.001
244	1	40	PHE	HD2	H	7.294	0.001
245	1	40	PHE	HE1	H	7.359	0.000
246	1	40	PHE	HE2	H	7.359	0.000
247	1	41	LYS	H	H	7.577	0.004
248	1	41	LYS	HA	H	4.148	0.007
249	1	41	LYS	HB2	H	1.797	0.011
250	1	41	LYS	HB3	H	1.797	0.011
251	1	41	LYS	HG2	H	1.358	0.004
252	1	41	LYS	HG3	H	1.358	0.004
253	1	41	LYS	HD2	H	1.697	0.019
254	1	41	LYS	HD3	H	1.697	0.019
255	1	41	LYS	HE2	H	3.040	0.007
256	1	41	LYS	HE3	H	3.040	0.007
257	1	42	CYS	H	H	8.529	0.002
258	1	42	CYS	HA	H	5.189	0.004
259	1	42	CYS	HB2	H	2.803	0.006
260	1	42	CYS	HB3	H	3.173	0.002
261	1	43	ASN	H	H	8.902	0.001
262	1	43	ASN	HA	H	5.113	0.008
263	1	43	ASN	HB2	H	2.710	0.006
264	1	43	ASN	HB3	H	2.747	0.003
265	1	44	CYS	H	H	8.610	0.003
266	1	44	CYS	HA	H	5.582	0.006
267	1	44	CYS	HB2	H	2.689	0.009
268	1	44	CYS	HB3	H	2.767	0.008
269	1	45	ILE	H	H	9.503	0.002
270	1	45	ILE	HA	H	4.314	0.006
271	1	45	ILE	HB	H	1.812	0.005
272	1	45	ILE	HG12	H	1.120	0.005
273	1	45	ILE	HG13	H	1.362	0.009
274	1	45	ILE	HG21	H	0.868	0.005
275	1	45	ILE	HG22	H	0.868	0.005
276	1	45	ILE	HG23	H	0.868	0.005
277	1	45	ILE	HD11	H	0.784	0.009
278	1	45	ILE	HD12	H	0.784	0.009
279	1	45	ILE	HD13	H	0.784	0.009
280	1	46	LYS	H	H	8.525	0.003
281	1	46	LYS	HA	H	4.307	0.003
282	1	46	LYS	HB2	H	1.864	0.004
283	1	46	LYS	HB3	H	1.864	0.004
284	1	46	LYS	HG2	H	1.512	0.009
285	1	46	LYS	HG3	H	1.512	0.009
286	1	46	LYS	HD2	H	1.749	0.002
287	1	46	LYS	HD3	H	1.749	0.002
288	1	46	LYS	HE2	H	3.023	0.009
289	1	46	LYS	HE3	H	3.023	0.009
290	1	47	LEU	H	H	8.221	0.002
291	1	47	LEU	HA	H	4.302	0.002
292	1	47	LEU	HB2	H	1.583	0.003
293	1	47	LEU	HB3	H	1.869	0.002
294	1	47	LEU	HG	H	1.407	0.000
295	1	47	LEU	HD11	H	0.851	0.005
296	1	47	LEU	HD12	H	0.851	0.005
297	1	47	LEU	HD13	H	0.851	0.005
298	1	47	LEU	HD21	H	0.851	0.005
299	1	47	LEU	HD22	H	0.851	0.005
300	1	47	LEU	HD23	H	0.851	0.005

Release date

2021-03-02

Citation

Beta-KTx14.3, a scorpion toxin, blocks the human potassium channel KCNQ1
Titaux-Delgado, G.A., Lopez-Giraldo, A.E., Carrillo, E., Cofas-Vargas, L.F., Carranza-Gonzalez, L.E., Lopez-Vera, E., Garcia-Hernandez, E., del Rio-Portilla, J.F.
Biochim. Biophys. Acta. Proteins Proteom. (2023), 1871, 140906-140906, PubMed 36918120 , DOI 10.1016/j.bbapap.2023.140906 , Abstract

Related entities 1. Potassium channel toxin TcoKIK, : 1 : 1 : 2 : 16 entities Detail

Experiments performed 3 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	TcoKIK	natural abundance		1.2 mM

#	Name	Isotope labeling	Type	Concentration
1	TcoKIK	natural abundance		1.2 mM

#	Name	Isotope labeling	Type	Concentration
1	TcoKIK	natural abundance		1.2 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30846_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:17:CYS:SG	1:37:CYS:SG	unknown	unknown	n/a
1:24:CYS:SG	1:42:CYS:SG	unknown	unknown	n/a
1:28:CYS:SG	1:44:CYS:SG	unknown	unknown	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr30846_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	300		97.9 (chain: 1, length: 47)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 47, Sequence coverage: 97.9%
- Total number of assignments
  - ¹H chemical shifts: 300
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	285	264	92.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	95	91	95.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	190	173	91.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	18	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	19	86.4

Keywords B-KTx; NMR solution structure; scorpion toxins; cysteine-stabilized ab motif, Beta-KTx14.3, KCNQ1, Kv7.1., TOXIN, TcoKIK

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Found 1 Document (0.349 seconds)

BMRB: 30846

Related entities 1. Potassium channel toxin TcoKIK, : 1 : 1 : 2 : 16 entities Detail

Experiments performed 3 experiments Detail

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Chemical shift validation 3 contents Detail