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BMRB: 34797

Solution structure of Mu3.1 from Conus mucronatus

Authors

Lushpa, V.A., Mineev, K.S., Vassilevski, A.A., Koroev, D.O.

Assembly

Mu3.1

Entity

1. Mu3.1 (polymer, Thiol state: all disulfide bound), 23 monomers, 2608.009 Da Detail

AXQCCRSAKY CQVXSCKRNX CCN

Formula weight

2608.009 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS16:SG
2	disulfide	sing	1:CYS5:SG	1:CYS21:SG
3	disulfide	sing	1:CYS11:SG	1:CYS22:SG

Source organism

Conus mucronatus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 138, ¹³C: 55 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	ALA	HA	H	4.175	0.020	1
2	1	1	ALA	HB1	H	1.382	0.020	1
3	1	1	ALA	HB2	H	1.382	0.020	1
4	1	1	ALA	HB3	H	1.382	0.020	1
5	1	1	ALA	CB	C	23.108	0.400	1
6	1	2	HYP	CA	C	61.745	0.400	1
7	1	2	HYP	CB	C	40.070	0.400	1
8	1	2	HYP	CD	C	58.561	0.400	1
9	1	2	HYP	CG	C	72.787	0.400	1
10	1	2	HYP	HA	H	4.544	0.020	1
11	1	2	HYP	HB2	H	1.856	0.020	2
12	1	2	HYP	HB3	H	2.153	0.020	2
13	1	2	HYP	HD22	H	3.767	0.020	2
14	1	2	HYP	HD23	H	3.721	0.020	2
15	1	2	HYP	HG	H	4.582	0.020	1
16	1	3	GLN	H	H	8.600	0.020	1
17	1	3	GLN	HA	H	4.233	0.020	1
18	1	3	GLN	HB2	H	1.781	0.020	2
19	1	3	GLN	HB3	H	1.948	0.020	2
20	1	3	GLN	HG2	H	2.257	0.020	2
21	1	3	GLN	HG3	H	2.257	0.020	2
22	1	3	GLN	CA	C	56.492	0.400	1
23	1	3	GLN	CB	C	28.339	0.400	1
24	1	3	GLN	CG	C	33.686	0.400	1
25	1	4	CYS	H	H	7.960	0.020	1
26	1	4	CYS	HA	H	4.317	0.020	1
27	1	4	CYS	HB2	H	2.699	0.020	2
28	1	4	CYS	HB3	H	3.074	0.020	2
29	1	4	CYS	CA	C	56.547	0.400	1
30	1	4	CYS	CB	C	38.037	0.400	1
31	1	5	CYS	H	H	8.224	0.020	1
32	1	5	CYS	HA	H	4.651	0.020	1
33	1	5	CYS	HB2	H	2.966	0.020	2
34	1	5	CYS	HB3	H	3.458	0.020	2
35	1	6	ARG	H	H	8.051	0.020	1
36	1	6	ARG	HA	H	4.210	0.020	1
37	1	6	ARG	HB2	H	1.931	0.020	2
38	1	6	ARG	HB3	H	2.012	0.020	2
39	1	6	ARG	HG2	H	1.767	0.020	2
40	1	6	ARG	HG3	H	1.687	0.020	2
41	1	6	ARG	HD2	H	3.221	0.020	2
42	1	6	ARG	HD3	H	3.221	0.020	2
43	1	6	ARG	HE	H	7.215	0.020	1
44	1	6	ARG	CA	C	58.141	0.400	1
45	1	6	ARG	CB	C	31.050	0.400	1
46	1	6	ARG	CG	C	27.709	0.400	1
47	1	6	ARG	CD	C	43.410	0.400	1
48	1	7	SER	H	H	7.263	0.020	1
49	1	7	SER	HA	H	4.597	0.020	1
50	1	7	SER	HB2	H	4.027	0.020	2
51	1	7	SER	HB3	H	3.492	0.020	2
52	1	7	SER	CA	C	57.875	0.400	1
53	1	7	SER	CB	C	64.522	0.400	1
54	1	8	ALA	H	H	9.030	0.020	1
55	1	8	ALA	HA	H	4.415	0.020	1
56	1	8	ALA	HB1	H	1.512	0.020	1
57	1	8	ALA	HB2	H	1.512	0.020	1
58	1	8	ALA	HB3	H	1.512	0.020	1
59	1	8	ALA	CA	C	55.167	0.400	1
60	1	8	ALA	CB	C	18.214	0.400	1
61	1	9	LYS	H	H	8.155	0.020	1
62	1	9	LYS	HA	H	4.098	0.020	1
63	1	9	LYS	HB2	H	1.661	0.020	2
64	1	9	LYS	HB3	H	1.607	0.020	2
65	1	9	LYS	HG2	H	1.158	0.020	2
66	1	9	LYS	HG3	H	1.063	0.020	2
67	1	9	LYS	HD2	H	1.551	0.020	2
68	1	9	LYS	HD3	H	1.551	0.020	2
69	1	9	LYS	HE2	H	2.860	0.020	2
70	1	9	LYS	HE3	H	2.860	0.020	2
71	1	9	LYS	CA	C	58.815	0.400	1
72	1	9	LYS	CB	C	32.001	0.400	1
73	1	9	LYS	CG	C	24.562	0.400	1
74	1	9	LYS	CD	C	29.322	0.400	1
75	1	9	LYS	CE	C	42.279	0.400	1
76	1	10	TYR	H	H	7.792	0.020	1
77	1	10	TYR	HA	H	4.518	0.020	1
78	1	10	TYR	HB2	H	3.194	0.020	2
79	1	10	TYR	HB3	H	3.489	0.020	2
80	1	10	TYR	HD1	H	7.276	0.020	1
81	1	10	TYR	HD2	H	7.276	0.020	1
82	1	10	TYR	HE1	H	6.862	0.020	1
83	1	10	TYR	HE2	H	6.862	0.020	1
84	1	10	TYR	CA	C	59.859	0.400	1
85	1	10	TYR	CB	C	37.523	0.400	1
86	1	11	CYS	H	H	7.824	0.020	1
87	1	11	CYS	HA	H	4.630	0.020	1
88	1	11	CYS	HB2	H	3.091	0.020	2
89	1	11	CYS	HB3	H	3.350	0.020	2
90	1	11	CYS	CB	C	36.753	0.400	1
91	1	12	GLN	H	H	7.496	0.020	1
92	1	12	GLN	HA	H	4.344	0.020	1
93	1	12	GLN	HB2	H	2.046	0.020	2
94	1	12	GLN	HB3	H	2.357	0.020	2
95	1	12	GLN	HG2	H	2.472	0.020	2
96	1	12	GLN	HG3	H	2.472	0.020	2
97	1	12	GLN	CA	C	56.363	0.400	1
98	1	12	GLN	CB	C	29.224	0.400	1
99	1	12	GLN	CG	C	34.129	0.400	1
100	1	13	VAL	H	H	7.777	0.020	1
101	1	13	VAL	HA	H	4.479	0.020	1
102	1	13	VAL	HB	H	2.466	0.020	1
103	1	13	VAL	HG11	H	1.170	0.020	2
104	1	13	VAL	HG12	H	1.170	0.020	2
105	1	13	VAL	HG13	H	1.170	0.020	2
106	1	13	VAL	HG21	H	1.203	0.020	2
107	1	13	VAL	HG22	H	1.203	0.020	2
108	1	13	VAL	HG23	H	1.203	0.020	2
109	1	13	VAL	CA	C	60.503	0.400	1
110	1	13	VAL	CB	C	32.425	0.400	1
111	1	13	VAL	CG1	C	21.469	0.400	2
112	1	13	VAL	CG2	C	21.656	0.400	2
113	1	14	HYP	CA	C	55.489	0.400	1
114	1	14	HYP	CB	C	40.038	0.400	1
115	1	14	HYP	CD	C	59.544	0.400	1
116	1	14	HYP	HA	H	4.431	0.020	1
117	1	14	HYP	HB2	H	2.327	0.020	2
118	1	14	HYP	HB3	H	2.466	0.020	2
119	1	14	HYP	HD22	H	4.182	0.020	2
120	1	14	HYP	HD23	H	4.182	0.020	2
121	1	14	HYP	HG	H	4.781	0.020	1
122	1	15	SER	H	H	8.293	0.020	1
123	1	15	SER	HA	H	4.348	0.020	1
124	1	15	SER	HB2	H	4.051	0.020	2
125	1	15	SER	HB3	H	3.981	0.020	2
126	1	15	SER	CA	C	61.037	0.400	1
127	1	15	SER	CB	C	62.739	0.400	1
128	1	16	CYS	H	H	8.294	0.020	1
129	1	16	CYS	HA	H	5.067	0.020	1
130	1	16	CYS	HB2	H	3.360	0.020	2
131	1	16	CYS	HB3	H	3.606	0.020	2
132	1	16	CYS	CB	C	39.394	0.400	1
133	1	17	LYS	H	H	7.660	0.020	1
134	1	17	LYS	HA	H	4.069	0.020	1
135	1	17	LYS	HB2	H	1.987	0.020	2
136	1	17	LYS	HB3	H	1.949	0.020	2
137	1	17	LYS	HG2	H	1.655	0.020	2
138	1	17	LYS	HG3	H	1.608	0.020	2
139	1	17	LYS	HD2	H	1.781	0.020	2
140	1	17	LYS	HD3	H	1.781	0.020	2
141	1	17	LYS	HE2	H	2.984	0.020	2
142	1	17	LYS	HE3	H	2.984	0.020	2
143	1	17	LYS	CA	C	60.235	0.400	1
144	1	17	LYS	CB	C	32.963	0.400	1
145	1	17	LYS	CG	C	25.927	0.400	1
146	1	17	LYS	CD	C	29.435	0.400	1
147	1	17	LYS	CE	C	42.531	0.400	1
148	1	18	ARG	H	H	8.325	0.020	1
149	1	18	ARG	HA	H	4.435	0.020	1
150	1	18	ARG	HB2	H	1.791	0.020	2
151	1	18	ARG	HB3	H	2.138	0.020	2
152	1	18	ARG	HG2	H	1.717	0.020	2
153	1	18	ARG	HG3	H	1.659	0.020	2
154	1	18	ARG	HD2	H	3.261	0.020	2
155	1	18	ARG	HD3	H	3.261	0.020	2
156	1	18	ARG	HE	H	7.282	0.020	1
157	1	18	ARG	CB	C	29.509	0.400	1
158	1	18	ARG	CG	C	27.458	0.400	1
159	1	18	ARG	CD	C	43.345	0.400	1
160	1	19	ASN	H	H	7.896	0.020	1
161	1	19	ASN	HA	H	4.847	0.020	1
162	1	19	ASN	HB2	H	2.934	0.020	1
163	1	19	ASN	HB3	H	2.735	0.020	1
164	1	19	ASN	HD21	H	8.050	0.020	2
165	1	19	ASN	HD22	H	7.170	0.020	2
166	1	19	ASN	CA	C	65.334	0.400	1
167	1	19	ASN	CB	C	41.198	0.400	1
168	1	20	HYP	CB	C	40.359	0.400	1
169	1	20	HYP	CD	C	59.445	0.400	1
170	1	20	HYP	CG	C	72.610	0.400	1
171	1	20	HYP	HA	H	4.659	0.020	1
172	1	20	HYP	HB2	H	2.234	0.020	2
173	1	20	HYP	HB3	H	2.524	0.020	2
174	1	20	HYP	HD22	H	3.918	0.020	2
175	1	20	HYP	HD23	H	4.051	0.020	2
176	1	20	HYP	HG	H	4.703	0.020	1
177	1	21	CYS	H	H	9.102	0.020	1
178	1	21	CYS	HA	H	4.448	0.020	1
179	1	21	CYS	HB2	H	3.583	0.020	1
180	1	21	CYS	HB3	H	3.161	0.020	1
181	1	21	CYS	CA	C	57.789	0.400	1
182	1	22	CYS	H	H	8.471	0.020	1
183	1	22	CYS	HA	H	5.054	0.020	1
184	1	22	CYS	HB2	H	2.960	0.020	2
185	1	22	CYS	HB3	H	3.460	0.020	2
186	1	22	CYS	CB	C	39.504	0.400	1
187	1	23	ASN	H	H	7.611	0.020	1
188	1	23	ASN	HA	H	4.655	0.020	1
189	1	23	ASN	HB2	H	2.578	0.020	2
190	1	23	ASN	HB3	H	2.845	0.020	2
191	1	23	ASN	HD21	H	7.164	0.020	2
192	1	23	ASN	HD22	H	6.983	0.020	2
193	1	23	ASN	CB	C	42.254	0.400	1

Release date

2023-03-29

Citation

Spatial structure of Mu 3.1 from Conus mucronatus
Lushpa, V.A., Mineev, K.S., Vassilevski, A.A., Koroev, D.O.

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Concentration
1	water	natural abundance	95 %
2	D2O	99.8% - deuterated	5 %
3	sodium azide	natural abundance	0.001 %

#	Name	Isotope labeling	Concentration
1	water	natural abundance	95 %
2	D2O	99.8% - deuterated	5 %
3	sodium azide	natural abundance	0.001 %

#	Name	Isotope labeling	Concentration
1	water	natural abundance	95 %
2	D2O	99.8% - deuterated	5 %
3	sodium azide	natural abundance	0.001 %

#	Name	Isotope labeling	Concentration
1	water	natural abundance	95 %
2	D2O	99.8% - deuterated	5 %
3	sodium azide	natural abundance	0.001 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34797_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)
1:4:CYS:SG	1:16:CYS:SG	oxidized, CA 56.547, CB 38.037 ppm	oxidized, CB 39.394 ppm	n/a
1:5:CYS:SG	1:21:CYS:SG	unknown	unknown, CA 57.789 ppm	n/a
1:11:CYS:SG	1:22:CYS:SG	oxidized, CB 36.753 ppm	oxidized, CB 39.504 ppm	n/a

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

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	2	HYP	4-HYDROXYPROLINE	Assigned chemical shifts
1	14	HYP	4-HYDROXYPROLINE	Assigned chemical shifts
1	20	HYP	4-HYDROXYPROLINE	Assigned chemical shifts

Content subtype: bmr34797_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	193		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: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 23, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 138
  - ¹³C chemical shifts: 55
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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	135	130	96.3
¹³C chemical shifts	93	55	59.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	42	97.7
¹³C chemical shifts	46	15	32.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	92	88	95.7
¹³C chemical shifts	47	40	85.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	0	0.0

Keywords Conotoxin, Conus mucronatus, M-superfamily, NMR spectroscopy, TOXIN, blocker, constellation pharmacology, hydroxyproline;, potassium channel, sensory neuron, spatial structure, voltage-gated potassium channel

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Found 1 Document (0.24 seconds)

BMRB: 34797

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail