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BMRB: 31126

8UXR

TxVIIB,U-superfamily conotoxin

Authors

Raffaelli, T., Daly, N.

Assembly

Conotoxin Tx6.5

Entity

1. Conotoxin Tx6.5 (polymer, Thiol state: all disulfide bound), 23 monomers, 2494.930 Da Detail

NCPYCVVYCC PPAYCQASGC RPP

Formula weight

2494.93 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS10:SG
2	disulfide	sing	1:CYS5:SG	1:CYS15:SG
3	disulfide	sing	1:CYS9:SG	1:CYS20:SG

Source organism

Conus textile

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 139, ¹³C: 64, ¹⁵N: 18 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	ASN	HA	H	4.389	0.020	1
2	1	1	ASN	HB2	H	2.894	0.020	2
3	1	1	ASN	HB3	H	2.995	0.020	2
4	1	1	ASN	HD21	H	7.629	0.020	2
5	1	1	ASN	HD22	H	6.989	0.020	2
6	1	1	ASN	CA	C	52.261	0.400	1
7	1	1	ASN	CB	C	38.144	0.400	1
8	1	1	ASN	ND2	N	112.025	0.400	1
9	1	2	CYS	H	H	8.728	0.020	1
10	1	2	CYS	HA	H	4.820	0.020	1
11	1	2	CYS	HB2	H	3.080	0.020	2
12	1	2	CYS	HB3	H	2.448	0.020	2
13	1	2	CYS	CB	C	42.813	0.400	1
14	1	3	PRO	HA	H	4.436	0.020	1
15	1	3	PRO	HB2	H	2.337	0.020	2
16	1	3	PRO	HB3	H	2.020	0.020	2
17	1	3	PRO	HG2	H	2.069	0.020	2
18	1	3	PRO	HG3	H	2.261	0.020	2
19	1	3	PRO	HD2	H	3.783	0.020	2
20	1	3	PRO	HD3	H	3.926	0.020	2
21	1	3	PRO	CA	C	63.116	0.400	1
22	1	3	PRO	CB	C	32.821	0.400	1
23	1	3	PRO	CG	C	28.009	0.400	1
24	1	3	PRO	CD	C	50.394	0.400	1
25	1	4	TYR	H	H	8.631	0.020	1
26	1	4	TYR	HA	H	4.649	0.020	1
27	1	4	TYR	HB2	H	2.578	0.020	2
28	1	4	TYR	HB3	H	2.871	0.020	2
29	1	4	TYR	HD1	H	6.230	0.020	1
30	1	4	TYR	HD2	H	6.230	0.020	1
31	1	4	TYR	HE1	H	6.496	0.020	1
32	1	4	TYR	HE2	H	6.496	0.020	1
33	1	4	TYR	CA	C	57.623	0.400	1
34	1	4	TYR	CB	C	40.513	0.400	1
35	1	4	TYR	CD1	C	132.567	0.400	3
36	1	4	TYR	CE1	C	118.074	0.400	3
37	1	4	TYR	N	N	121.326	0.400	1
38	1	5	CYS	H	H	8.213	0.020	1
39	1	5	CYS	HA	H	4.529	0.020	1
40	1	5	CYS	HB2	H	2.905	0.020	2
41	1	5	CYS	HB3	H	3.597	0.020	2
42	1	5	CYS	CA	C	55.325	0.400	1
43	1	5	CYS	CB	C	46.728	0.400	1
44	1	5	CYS	N	N	125.330	0.400	1
45	1	6	VAL	H	H	7.953	0.020	1
46	1	6	VAL	HA	H	2.928	0.020	1
47	1	6	VAL	HB	H	2.882	0.020	1
48	1	6	VAL	HG11	H	0.914	0.020	2
49	1	6	VAL	HG12	H	0.914	0.020	2
50	1	6	VAL	HG13	H	0.914	0.020	2
51	1	6	VAL	HG21	H	0.914	0.020	2
52	1	6	VAL	HG22	H	0.914	0.020	2
53	1	6	VAL	HG23	H	0.914	0.020	2
54	1	6	VAL	CA	C	70.127	0.400	1
55	1	6	VAL	CB	C	30.351	0.400	1
56	1	6	VAL	CG1	C	21.785	0.400	2
57	1	6	VAL	CG2	C	21.785	0.400	2
58	1	6	VAL	N	N	122.761	0.400	1
59	1	7	VAL	H	H	7.638	0.020	1
60	1	7	VAL	HA	H	4.295	0.020	1
61	1	7	VAL	HB	H	2.222	0.020	1
62	1	7	VAL	HG11	H	0.595	0.020	2
63	1	7	VAL	HG12	H	0.595	0.020	2
64	1	7	VAL	HG13	H	0.595	0.020	2
65	1	7	VAL	HG21	H	0.902	0.020	2
66	1	7	VAL	HG22	H	0.902	0.020	2
67	1	7	VAL	HG23	H	0.902	0.020	2
68	1	7	VAL	CA	C	59.045	0.400	1
69	1	7	VAL	CB	C	35.777	0.400	1
70	1	7	VAL	CG1	C	17.912	0.400	2
71	1	7	VAL	CG2	C	22.573	0.400	2
72	1	7	VAL	N	N	108.789	0.400	1
73	1	8	TYR	H	H	8.472	0.020	1
74	1	8	TYR	HA	H	4.349	0.020	1
75	1	8	TYR	HB2	H	2.895	0.020	2
76	1	8	TYR	HB3	H	2.895	0.020	2
77	1	8	TYR	HD1	H	7.269	0.020	1
78	1	8	TYR	HD2	H	7.269	0.020	1
79	1	8	TYR	HE1	H	6.902	0.020	1
80	1	8	TYR	HE2	H	6.902	0.020	1
81	1	8	TYR	CA	C	61.557	0.400	1
82	1	8	TYR	CB	C	40.541	0.400	1
83	1	8	TYR	CD2	C	133.359	0.400	3
84	1	8	TYR	CE2	C	118.975	0.400	3
85	1	8	TYR	N	N	121.206	0.400	1
86	1	9	CYS	H	H	9.224	0.020	1
87	1	9	CYS	HA	H	4.767	0.020	1
88	1	9	CYS	HB2	H	3.188	0.020	2
89	1	9	CYS	HB3	H	2.661	0.020	2
90	1	9	CYS	CA	C	54.347	0.400	1
91	1	9	CYS	CB	C	39.766	0.400	1
92	1	9	CYS	N	N	130.135	0.400	1
93	1	10	CYS	H	H	9.122	0.020	1
94	1	10	CYS	HA	H	5.082	0.020	1
95	1	10	CYS	HB2	H	2.687	0.020	2
96	1	10	CYS	HB3	H	3.218	0.020	2
97	1	10	CYS	CA	C	51.943	0.400	1
98	1	10	CYS	CB	C	39.748	0.400	1
99	1	10	CYS	N	N	132.234	0.400	1
100	1	11	PRO	HA	H	4.772	0.020	1
101	1	11	PRO	HB2	H	2.402	0.020	2
102	1	11	PRO	HB3	H	1.828	0.020	2
103	1	11	PRO	HG2	H	2.125	0.020	2
104	1	11	PRO	HG3	H	2.204	0.020	2
105	1	11	PRO	HD2	H	3.807	0.020	2
106	1	11	PRO	HD3	H	4.002	0.020	2
107	1	11	PRO	CB	C	30.972	0.400	1
108	1	11	PRO	CG	C	28.033	0.400	1
109	1	11	PRO	CD	C	50.825	0.400	1
110	1	12	PRO	HA	H	4.463	0.020	1
111	1	12	PRO	HB2	H	2.330	0.020	2
112	1	12	PRO	HB3	H	2.330	0.020	2
113	1	12	PRO	HG2	H	2.029	0.020	2
114	1	12	PRO	HG3	H	1.710	0.020	2
115	1	12	PRO	HD2	H	3.503	0.020	2
116	1	12	PRO	HD3	H	3.564	0.020	2
117	1	12	PRO	CA	C	64.307	0.400	1
118	1	12	PRO	CB	C	31.184	0.400	1
119	1	12	PRO	CG	C	24.962	0.400	1
120	1	12	PRO	CD	C	50.008	0.400	1
121	1	13	ALA	H	H	8.228	0.020	1
122	1	13	ALA	HA	H	4.475	0.020	1
123	1	13	ALA	HB1	H	1.235	0.020	1
124	1	13	ALA	HB2	H	1.235	0.020	1
125	1	13	ALA	HB3	H	1.235	0.020	1
126	1	13	ALA	CA	C	52.965	0.400	1
127	1	13	ALA	CB	C	20.244	0.400	1
128	1	13	ALA	N	N	128.864	0.400	1
129	1	14	TYR	H	H	8.140	0.020	1
130	1	14	TYR	HA	H	4.771	0.020	1
131	1	14	TYR	HB2	H	2.862	0.020	2
132	1	14	TYR	HB3	H	2.986	0.020	2
133	1	14	TYR	HD1	H	7.006	0.020	1
134	1	14	TYR	HD2	H	7.006	0.020	1
135	1	14	TYR	HE1	H	6.712	0.020	1
136	1	14	TYR	HE2	H	6.712	0.020	1
137	1	14	TYR	CA	C	56.121	0.400	1
138	1	14	TYR	CB	C	41.227	0.400	1
139	1	14	TYR	CD2	C	134.073	0.400	3
140	1	14	TYR	CE2	C	117.699	0.400	3
141	1	14	TYR	N	N	115.561	0.400	1
142	1	15	CYS	H	H	9.004	0.020	1
143	1	15	CYS	HA	H	4.795	0.020	1
144	1	15	CYS	HB2	H	2.831	0.020	2
145	1	15	CYS	HB3	H	2.959	0.020	2
146	1	15	CYS	CA	C	54.557	0.400	1
147	1	15	CYS	CB	C	40.512	0.400	1
148	1	15	CYS	N	N	119.880	0.400	1
149	1	16	GLN	H	H	8.582	0.020	1
150	1	16	GLN	HA	H	4.742	0.020	1
151	1	16	GLN	HB2	H	2.091	0.020	2
152	1	16	GLN	HB3	H	2.091	0.020	2
153	1	16	GLN	HG2	H	2.317	0.020	2
154	1	16	GLN	HG3	H	2.434	0.020	2
155	1	16	GLN	HE21	H	7.000	0.020	2
156	1	16	GLN	HE22	H	7.429	0.020	2
157	1	16	GLN	CB	C	31.748	0.400	1
158	1	16	GLN	CG	C	34.244	0.400	1
159	1	16	GLN	N	N	122.618	0.400	1
160	1	16	GLN	NE2	N	112.817	0.400	1
161	1	17	ALA	H	H	9.080	0.020	1
162	1	17	ALA	HA	H	4.092	0.020	1
163	1	17	ALA	HB1	H	1.471	0.020	1
164	1	17	ALA	HB2	H	1.471	0.020	1
165	1	17	ALA	HB3	H	1.471	0.020	1
166	1	17	ALA	CA	C	56.047	0.400	1
167	1	17	ALA	CB	C	17.900	0.400	1
168	1	17	ALA	N	N	126.148	0.400	1
169	1	18	SER	H	H	7.956	0.020	1
170	1	18	SER	HA	H	4.325	0.020	1
171	1	18	SER	HB2	H	3.828	0.020	2
172	1	18	SER	HB3	H	4.067	0.020	2
173	1	18	SER	CA	C	58.447	0.400	1
174	1	18	SER	CB	C	63.182	0.400	1
175	1	18	SER	N	N	107.195	0.400	1
176	1	19	GLY	H	H	7.729	0.020	1
177	1	19	GLY	HA2	H	3.640	0.020	2
178	1	19	GLY	HA3	H	4.365	0.020	2
179	1	19	GLY	CA	C	44.272	0.400	1
180	1	19	GLY	N	N	110.248	0.400	1
181	1	20	CYS	H	H	8.081	0.020	1
182	1	20	CYS	HA	H	4.667	0.020	1
183	1	20	CYS	HB2	H	2.589	0.020	2
184	1	20	CYS	HB3	H	2.987	0.020	2
185	1	20	CYS	CA	C	56.021	0.400	1
186	1	20	CYS	CB	C	37.433	0.400	1
187	1	20	CYS	N	N	121.312	0.400	1
188	1	21	ARG	H	H	9.125	0.020	1
189	1	21	ARG	HA	H	4.853	0.020	1
190	1	21	ARG	HB2	H	1.401	0.020	2
191	1	21	ARG	HB3	H	1.694	0.020	2
192	1	21	ARG	HG2	H	1.344	0.020	2
193	1	21	ARG	HG3	H	1.460	0.020	2
194	1	21	ARG	HD2	H	2.963	0.020	2
195	1	21	ARG	HD3	H	2.963	0.020	2
196	1	21	ARG	CB	C	31.093	0.400	1
197	1	21	ARG	CG	C	25.670	0.400	1
198	1	21	ARG	CD	C	42.859	0.400	1
199	1	21	ARG	N	N	126.229	0.400	1
200	1	22	PRO	HA	H	4.680	0.020	1
201	1	22	PRO	HB2	H	2.323	0.020	2
202	1	22	PRO	HB3	H	2.323	0.020	2
203	1	22	PRO	HG2	H	2.025	0.020	2
204	1	22	PRO	HG3	H	1.973	0.020	2
205	1	22	PRO	HD2	H	3.814	0.020	2
206	1	22	PRO	HD3	H	3.620	0.020	2
207	1	22	PRO	CA	C	61.207	0.400	1
208	1	22	PRO	CB	C	32.005	0.400	1
209	1	22	PRO	CG	C	26.856	0.400	1
210	1	22	PRO	CD	C	50.637	0.400	1
211	1	23	PRO	HA	H	4.324	0.020	1
212	1	23	PRO	HB2	H	2.245	0.020	2
213	1	23	PRO	HB3	H	2.245	0.020	2
214	1	23	PRO	HG2	H	2.053	0.020	2
215	1	23	PRO	HG3	H	1.956	0.020	2
216	1	23	PRO	HD2	H	3.464	0.020	2
217	1	23	PRO	HD3	H	3.691	0.020	2
218	1	23	PRO	CA	C	64.750	0.400	1
219	1	23	PRO	CB	C	31.937	0.400	1
220	1	23	PRO	CG	C	27.323	0.400	1
221	1	23	PRO	CD	C	49.841	0.400	1

Release date

2023-12-10

Citation

Structural analysis of a U-superfamily conotoxin containing a mini-granulin fold: Insights into key features that distinguish between the ICK and granulin folds
Raffaelli, T., Daly, N., Wilson, D.T., Dutertre, S., Giribaldi, J., Vetter, I., Robinson, S.D., Thapa, A., Widi, A., Loukas, A.
J. Biol. Chem. (2024), 107203-107203, PubMed 38508311 , DOI 10.1016/j.jbc.2024.107203 , Abstract

Related entities 1. Conotoxin Tx6.5, : 1 : 1 : 1 : 8 entities Detail

Experiments performed 5 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	TxVIIB	natural abundance		0.2 mM

#	Name	Isotope labeling	Type	Concentration
1	TxVIIB	natural abundance		0.2 mM

#	Name	Isotope labeling	Type	Concentration
1	TxVIIB	natural abundance		0.2 mM

#	Name	Isotope labeling	Type	Concentration
1	TxVIIB	natural abundance		0.2 mM

#	Name	Isotope labeling	Type	Concentration
1	TxVIIB	natural abundance		0.2 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31126_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	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:2:CYS:SG	1:10:CYS:SG	oxidized, CB 42.813 ppm	oxidized, CA 51.943, CB 39.748 ppm	n/a
1:5:CYS:SG	1:15:CYS:SG	oxidized, CA 55.325, CB 46.728 ppm	oxidized, CA 54.557, CB 40.512 ppm	n/a
1:9:CYS:SG	1:20:CYS:SG	oxidized, CA 54.347, CB 39.766 ppm	oxidized, CA 56.021, CB 37.433 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr31126_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	221		100.0 (chain: 1, length: 23)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 23, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 139
  - ¹³C chemical shifts: 64
  - ¹⁵N chemical shifts: 18
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- 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	129	127	98.4
¹³C chemical shifts	97	64	66.0
¹⁵N chemical shifts	21	18	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	42	41	97.6
¹³C chemical shifts	46	19	41.3
¹⁵N chemical shifts	18	16	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	87	86	98.9
¹³C chemical shifts	51	45	88.2
¹⁵N chemical shifts	3	2	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	6	6	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	12	6	50.0

Keywords TOXIN

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Found 1 Document (0.393 seconds)

BMRB: 31126

Related entities 1. Conotoxin Tx6.5, : 1 : 1 : 1 : 8 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 3 contents Detail