BMRBj - BMREntryMaster

Found 1 Document (0.258 seconds)

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

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.258 seconds)

BMRB: 34797

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail