BMRB: 30878

Structural and functional studies about scorpine showed the presence of blocking channel and cytolytic activities as well as two different structural domains

Authors

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

Assembly

Scorpine

Entity

1. Scorpine (polymer, Thiol state: all disulfide bound), 48 monomers, 5301.110 Da Detail

GVHKMAKNEF QCMANMDMLG NCEKHCQTSG EKGYCHGTKC KCGTPLSY

Formula weight

5301.11 Da

Entity Connection

disulfide 3 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS12:SG	1:CYS35:SG
2	disulfide	sing	1:CYS22:SG	1:CYS40:SG
3	disulfide	sing	1:CYS26:SG	1:CYS42:SG

Source organism

Pandinus imperator

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 287 assignments Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	2	VAL	H	H	8.043	0.003
2	1	2	VAL	HA	H	4.301	0.008
3	1	2	VAL	HG11	H	1.554	0.004
4	1	2	VAL	HG12	H	1.554	0.004
5	1	2	VAL	HG13	H	1.554	0.004
6	1	2	VAL	HG21	H	1.660	0.001
7	1	2	VAL	HG22	H	1.660	0.001
8	1	2	VAL	HG23	H	1.660	0.001
9	1	3	HIS	H	H	8.037	0.002
10	1	3	HIS	HA	H	3.717	0.000
11	1	3	HIS	HB2	H	2.220	0.002
12	1	3	HIS	HB3	H	2.320	0.002
13	1	3	HIS	HD2	H	6.478	0.000
14	1	3	HIS	HE1	H	7.704	0.001
15	1	4	LYS	H	H	7.457	0.003
16	1	4	LYS	HB2	H	1.806	0.000
17	1	4	LYS	HB3	H	1.806	0.000
18	1	4	LYS	HG2	H	1.528	0.000
19	1	4	LYS	HG3	H	1.528	0.000
20	1	4	LYS	HD2	H	1.671	0.000
21	1	4	LYS	HD3	H	1.671	0.000
22	1	4	LYS	HE2	H	2.945	0.003
23	1	4	LYS	HE3	H	2.945	0.003
24	1	5	MET	H	H	8.156	0.001
25	1	5	MET	HA	H	4.230	0.000
26	1	5	MET	HB2	H	1.913	0.000
27	1	5	MET	HB3	H	1.994	0.000
28	1	5	MET	HG2	H	2.246	0.000
29	1	5	MET	HG3	H	2.246	0.000
30	1	6	ALA	H	H	8.394	0.001
31	1	6	ALA	HA	H	4.070	0.000
32	1	6	ALA	HB1	H	0.836	0.000
33	1	6	ALA	HB2	H	0.836	0.000
34	1	6	ALA	HB3	H	0.836	0.000
35	1	7	LYS	H	H	8.399	0.000
36	1	7	LYS	HA	H	4.246	0.000
37	1	7	LYS	HB2	H	1.723	0.000
38	1	7	LYS	HB3	H	1.723	0.000
39	1	7	LYS	HG2	H	1.333	0.000
40	1	7	LYS	HG3	H	1.333	0.000
41	1	7	LYS	HD2	H	1.642	0.000
42	1	7	LYS	HD3	H	1.642	0.000
43	1	7	LYS	HE2	H	2.937	0.002
44	1	7	LYS	HE3	H	2.937	0.002
45	1	8	ASN	H	H	8.616	0.003
46	1	8	ASN	HA	H	4.701	0.000
47	1	8	ASN	HB2	H	3.182	0.000
48	1	8	ASN	HB3	H	3.101	0.000
49	1	9	GLU	H	H	8.420	0.000
50	1	9	GLU	HA	H	4.394	0.000
51	1	9	GLU	HB2	H	1.938	0.000
52	1	9	GLU	HB3	H	2.024	0.001
53	1	9	GLU	HG2	H	2.493	0.000
54	1	9	GLU	HG3	H	2.564	0.000
55	1	10	PHE	H	H	8.291	0.000
56	1	10	PHE	HA	H	4.614	0.000
57	1	10	PHE	HB2	H	2.717	0.000
58	1	10	PHE	HB3	H	2.781	0.000
59	1	10	PHE	HD1	H	7.035	0.001
60	1	10	PHE	HD2	H	7.035	0.001
61	1	10	PHE	HE1	H	7.540	0.000
62	1	10	PHE	HE2	H	7.540	0.000
63	1	10	PHE	HZ	H	6.916	0.000
64	1	11	GLN	H	H	8.205	0.000
65	1	11	GLN	HA	H	4.098	0.000
66	1	11	GLN	HB2	H	1.819	0.000
67	1	11	GLN	HB3	H	1.949	0.000
68	1	11	GLN	HG2	H	2.143	0.000
69	1	11	GLN	HG3	H	2.143	0.000
70	1	12	CYS	H	H	7.769	0.003
71	1	12	CYS	HA	H	5.086	0.002
72	1	12	CYS	HB2	H	2.666	0.000
73	1	12	CYS	HB3	H	2.826	0.006
74	1	13	MET	H	H	8.775	0.000
75	1	13	MET	HA	H	4.346	0.001
76	1	13	MET	HB2	H	1.943	0.000
77	1	13	MET	HB3	H	2.031	0.000
78	1	13	MET	HG2	H	2.380	0.000
79	1	13	MET	HG3	H	2.380	0.000
80	1	14	ALA	H	H	8.455	0.003
81	1	14	ALA	HA	H	3.946	0.000
82	1	14	ALA	HB1	H	1.279	0.000
83	1	14	ALA	HB2	H	1.279	0.000
84	1	14	ALA	HB3	H	1.279	0.000
85	1	15	ASN	H	H	8.065	0.001
86	1	15	ASN	HA	H	4.071	0.000
87	1	15	ASN	HB2	H	3.151	0.000
88	1	15	ASN	HB3	H	3.383	0.001
89	1	15	ASN	HD21	H	7.534	0.001
90	1	15	ASN	HD22	H	6.868	0.004
91	1	16	MET	H	H	8.457	0.004
92	1	16	MET	HA	H	4.656	0.001
93	1	16	MET	HB2	H	1.944	0.000
94	1	16	MET	HB3	H	2.285	0.000
95	1	16	MET	HG2	H	2.453	0.002
96	1	16	MET	HG3	H	2.556	0.000
97	1	17	ASP	H	H	8.819	0.000
98	1	17	ASP	HA	H	4.845	0.002
99	1	17	ASP	HB2	H	2.481	0.000
100	1	17	ASP	HB3	H	2.995	0.000
101	1	18	MET	H	H	7.771	0.002
102	1	18	MET	HA	H	4.134	0.000
103	1	18	MET	HB2	H	2.058	0.000
104	1	18	MET	HB3	H	2.660	0.001
105	1	18	MET	HG2	H	2.763	0.001
106	1	18	MET	HG3	H	2.763	0.001
107	1	18	MET	HE1	H	2.216	0.000
108	1	18	MET	HE2	H	2.216	0.000
109	1	18	MET	HE3	H	2.216	0.000
110	1	19	LEU	H	H	9.027	0.003
111	1	19	LEU	HA	H	4.577	0.000
112	1	19	LEU	HB2	H	1.746	0.000
113	1	19	LEU	HB3	H	1.746	0.000
114	1	19	LEU	HG	H	1.596	0.015
115	1	19	LEU	HD11	H	0.824	0.004
116	1	19	LEU	HD12	H	0.824	0.004
117	1	19	LEU	HD13	H	0.824	0.004
118	1	19	LEU	HD21	H	1.515	0.000
119	1	19	LEU	HD22	H	1.515	0.000
120	1	19	LEU	HD23	H	1.515	0.000
121	1	20	GLY	H	H	7.319	0.001
122	1	20	GLY	HA2	H	3.630	0.001
123	1	20	GLY	HA3	H	4.033	0.001
124	1	21	ASN	H	H	8.301	0.003
125	1	21	ASN	HA	H	4.613	0.000
126	1	21	ASN	HB2	H	2.914	0.000
127	1	21	ASN	HB3	H	3.120	0.000
128	1	21	ASN	HD21	H	7.707	0.021
129	1	21	ASN	HD22	H	7.035	0.003
130	1	22	CYS	H	H	8.169	0.001
131	1	22	CYS	HA	H	4.100	0.000
132	1	22	CYS	HB2	H	2.646	0.002
133	1	22	CYS	HB3	H	2.956	0.007
134	1	23	GLU	H	H	9.074	0.001
135	1	23	GLU	HA	H	3.800	0.001
136	1	23	GLU	HB2	H	1.734	0.000
137	1	23	GLU	HB3	H	2.135	0.000
138	1	23	GLU	HG2	H	2.424	0.000
139	1	23	GLU	HG3	H	2.424	0.000
140	1	24	LYS	H	H	8.296	0.002
141	1	24	LYS	HA	H	4.162	0.000
142	1	24	LYS	HB2	H	1.721	0.002
143	1	24	LYS	HB3	H	1.721	0.002
144	1	24	LYS	HG2	H	1.317	0.001
145	1	24	LYS	HG3	H	1.317	0.001
146	1	24	LYS	HD2	H	1.655	0.000
147	1	24	LYS	HD3	H	1.655	0.000
148	1	24	LYS	HE2	H	2.937	0.003
149	1	24	LYS	HE3	H	2.937	0.003
150	1	25	HIS	H	H	7.765	0.003
151	1	25	HIS	HA	H	4.281	0.000
152	1	25	HIS	HB2	H	3.078	0.001
153	1	25	HIS	HB3	H	3.078	0.001
154	1	25	HIS	HD2	H	6.630	0.000
155	1	26	CYS	H	H	8.277	0.001
156	1	26	CYS	HA	H	4.034	0.001
157	1	26	CYS	HB2	H	2.324	0.005
158	1	26	CYS	HB3	H	2.181	0.000
159	1	27	GLN	H	H	8.630	0.002
160	1	27	GLN	HA	H	4.180	0.000
161	1	27	GLN	HB2	H	2.082	0.001
162	1	27	GLN	HB3	H	2.082	0.001
163	1	27	GLN	HG2	H	2.347	0.001
164	1	27	GLN	HG3	H	2.445	0.003
165	1	27	GLN	HE21	H	6.576	0.002
166	1	27	GLN	HE22	H	7.327	0.001
167	1	28	THR	H	H	7.466	0.002
168	1	28	THR	HA	H	4.193	0.000
169	1	28	THR	HB	H	4.093	0.000
170	1	28	THR	HG21	H	1.323	0.000
171	1	28	THR	HG22	H	1.323	0.000
172	1	28	THR	HG23	H	1.323	0.000
173	1	29	SER	H	H	7.468	0.000
174	1	29	SER	HA	H	4.701	0.000
175	1	29	SER	HB2	H	3.833	0.000
176	1	29	SER	HB3	H	3.833	0.000
177	1	30	GLY	H	H	7.864	0.003
178	1	30	GLY	HA2	H	3.749	0.004
179	1	30	GLY	HA3	H	3.958	0.000
180	1	31	GLU	H	H	7.382	0.004
181	1	31	GLU	HA	H	4.524	0.003
182	1	31	GLU	HB2	H	1.464	0.000
183	1	31	GLU	HB3	H	1.990	0.001
184	1	31	GLU	HG2	H	2.079	0.000
185	1	31	GLU	HG3	H	2.135	0.001
186	1	32	LYS	H	H	8.226	0.000
187	1	32	LYS	HA	H	4.345	0.000
188	1	32	LYS	HB2	H	1.583	0.010
189	1	32	LYS	HB3	H	1.583	0.010
190	1	32	LYS	HG2	H	1.293	0.000
191	1	32	LYS	HG3	H	1.293	0.000
192	1	32	LYS	HD2	H	1.442	0.000
193	1	32	LYS	HD3	H	1.442	0.000
194	1	32	LYS	HE2	H	2.907	0.002
195	1	32	LYS	HE3	H	2.907	0.002
196	1	33	GLY	H	H	8.335	0.000
197	1	33	GLY	HA2	H	5.034	0.000
198	1	33	GLY	HA3	H	2.976	0.003
199	1	34	TYR	H	H	8.679	0.001
200	1	34	TYR	HA	H	4.617	0.000
201	1	34	TYR	HB2	H	2.819	0.000
202	1	34	TYR	HB3	H	2.819	0.000
203	1	34	TYR	HD1	H	6.965	0.001
204	1	34	TYR	HD2	H	6.965	0.001
205	1	34	TYR	HE1	H	6.494	0.002
206	1	34	TYR	HE2	H	6.494	0.002
207	1	35	CYS	H	H	9.042	0.265
208	1	35	CYS	HA	H	5.222	0.000
209	1	35	CYS	HB2	H	2.467	0.000
210	1	35	CYS	HB3	H	2.467	0.000
211	1	36	HIS	H	H	9.475	0.002
212	1	36	HIS	HA	H	4.831	0.000
213	1	36	HIS	HB2	H	3.137	0.001
214	1	36	HIS	HB3	H	2.986	0.002
215	1	36	HIS	HD2	H	6.493	0.004
216	1	36	HIS	HE1	H	7.144	0.005
217	1	37	GLY	H	H	9.398	0.006
218	1	37	GLY	HA2	H	3.460	0.002
219	1	37	GLY	HA3	H	4.140	0.001
220	1	38	THR	H	H	8.352	0.005
221	1	38	THR	HA	H	4.280	0.000
222	1	38	THR	HB	H	4.280	0.000
223	1	38	THR	HG21	H	1.324	0.000
224	1	38	THR	HG22	H	1.324	0.000
225	1	38	THR	HG23	H	1.324	0.000
226	1	39	LYS	H	H	7.895	0.000
227	1	39	LYS	HA	H	4.521	0.000
228	1	39	LYS	HB2	H	1.799	0.000
229	1	39	LYS	HB3	H	1.917	0.000
230	1	39	LYS	HG2	H	1.357	0.000
231	1	39	LYS	HG3	H	1.454	0.000
232	1	39	LYS	HD2	H	1.624	0.000
233	1	39	LYS	HD3	H	1.624	0.000
234	1	39	LYS	HE2	H	2.953	0.000
235	1	39	LYS	HE3	H	2.953	0.000
236	1	40	CYS	H	H	8.733	0.845
237	1	40	CYS	HA	H	4.946	0.003
238	1	40	CYS	HB2	H	2.972	0.000
239	1	40	CYS	HB3	H	2.718	0.002
240	1	41	LYS	H	H	9.155	0.000
241	1	41	LYS	HA	H	4.664	0.001
242	1	41	LYS	HB2	H	1.617	0.002
243	1	41	LYS	HB3	H	1.617	0.002
244	1	41	LYS	HG2	H	1.185	0.000
245	1	41	LYS	HG3	H	1.185	0.000
246	1	41	LYS	HD2	H	1.393	0.003
247	1	41	LYS	HD3	H	1.393	0.003
248	1	41	LYS	HE2	H	2.828	0.000
249	1	41	LYS	HE3	H	2.828	0.000
250	1	42	CYS	H	H	8.699	0.000
251	1	42	CYS	HA	H	5.627	0.004
252	1	42	CYS	HB2	H	2.572	0.000
253	1	42	CYS	HB3	H	2.914	0.005
254	1	43	GLY	H	H	9.324	0.000
255	1	43	GLY	HA2	H	4.104	0.005
256	1	43	GLY	HA3	H	4.168	0.000
257	1	44	THR	H	H	7.763	0.000
258	1	44	THR	HA	H	4.571	0.001
259	1	44	THR	HB	H	4.005	0.002
260	1	44	THR	HG21	H	1.163	0.000
261	1	44	THR	HG22	H	1.163	0.000
262	1	44	THR	HG23	H	1.163	0.000
263	1	45	PRO	HB2	H	1.788	0.000
264	1	45	PRO	HB3	H	1.941	0.006
265	1	45	PRO	HG2	H	1.661	0.000
266	1	45	PRO	HG3	H	1.661	0.000
267	1	45	PRO	HD2	H	3.861	0.000
268	1	45	PRO	HD3	H	3.566	0.000
269	1	46	LEU	H	H	7.989	0.000
270	1	46	LEU	HA	H	4.080	0.000
271	1	46	LEU	HB2	H	1.383	0.000
272	1	46	LEU	HB3	H	1.383	0.000
273	1	46	LEU	HG	H	1.163	0.005
274	1	46	LEU	HD11	H	0.701	0.000
275	1	46	LEU	HD12	H	0.701	0.000
276	1	46	LEU	HD13	H	0.701	0.000
277	1	46	LEU	HD21	H	0.778	0.000
278	1	46	LEU	HD22	H	0.778	0.000
279	1	46	LEU	HD23	H	0.778	0.000
280	1	47	SER	H	H	7.954	0.001
281	1	47	SER	HA	H	4.312	0.000
282	1	47	SER	HB2	H	3.702	0.000
283	1	47	SER	HB3	H	3.702	0.000
284	1	48	TYR	H	H	7.639	0.001
285	1	48	TYR	HA	H	4.311	0.000
286	1	48	TYR	HB2	H	2.801	0.000
287	1	48	TYR	HB3	H	2.964	0.000

Release date

2021-04-06

Citation

Structural and functional studies of scorpine: A channel blocker and cytolytic peptide
Lopez-Giraldo, E., Carrillo, E., Titaux-Delgado, G., Cano-Sanchez, P., Colorado, A., Possani, L.D., Rio-Portilla, F.D.
Toxicon. (2023), 222, 106985-106985, PubMed 36436588 , DOI 10.1016/j.toxicon.2022.106985 , Abstract

Related entities 1. Scorpine, : 1 : 1 : 35 entities Detail

Experiments performed 3 experiments Detail