BMRBj - BMREntryMaster

Found 1 Document (0.562 seconds)

BMRB: 30918

7N22

NMR structure of AnIB[Y(SO3)16Y]-NH2

Authors

Conibear, A.C., Rosengren, K.J., Lee, H.S.

Assembly

Alpha-conotoxin AnIB

Entity

1. Alpha-conotoxin AnIB (polymer, Thiol state: all disulfide bound), 18 monomers, 1711.857 Da Detail

GGCCSHPACA ANNQDYCX

Formula weight

1711.857 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS9:SG
2	disulfide	sing	1:CYS4:SG	1:CYS17:SG

Source organism

Conus anemone

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.4 %, Completeness: 82.2 %, Completeness (bb): 81.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.2 % (129 of 157)	98.8 % (79 of 80)	60.3 % (35 of 58)	78.9 % (15 of 19)
Backbone	81.0 % (81 of 100)	97.1 % (34 of 35)	65.3 % (32 of 49)	93.8 % (15 of 16)
Sidechain	87.5 % (63 of 72)	100.0 % (45 of 45)	75.0 % (18 of 24)	0.0 % (0 of 3)
Aromatic	50.0 % (6 of 12)	100.0 % (6 of 6)	0.0 % (0 of 6)
Methyl	100.0 % (6 of 6)	100.0 % (3 of 3)	100.0 % (3 of 3)

1. entity 1

GGCCSHPACA ANNQDYCX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.0, Details 1.0 mg/mL Alpha-conotoxin AnIB[Y(SO3)16Y]-NH2, 10 uM DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Alpha-conotoxin AnIB[Y(SO3)16Y]-NH2	natural abundance		1.0 mg/mL
2	DSS	natural abundance		10 uM

Release date

2021-06-03

Citation

Posttranslational modifications of α-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding
Ho, T., Lee, H.S., Swaminathan, S., Goodwin, L., Rai, N., Ushay, B., Lewis, R.J., Rosengren, K.J., Conibear, A.C.
RSC Med. Chem. (2021), 12, 1574-1584, PubMed 34671739 , DOI 10.1039/d1md00182e , Abstract

Related entities 1. Alpha-conotoxin AnIB, : 1 : 4 : 60 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30918_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	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:CYS:SG	1:9:CYS:SG	oxidized, CA 58.599, CB 42.396 ppm	oxidized, CA 55.316, CB 41.459 ppm	n/a
1:4:CYS:SG	1:17:CYS:SG	oxidized, CA 55.824, CB 36.093 ppm	oxidized, CA 53.828, CB 38.295 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	18	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr30918_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	136		100.0 (chain: 1, length: 18)
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: 18, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 86
  - ¹³C chemical shifts: 35
  - ¹⁵N chemical shifts: 15
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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	82	80	97.6
¹³C chemical shifts	58	35	60.3
¹⁵N chemical shifts	20	15	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	33	94.3
¹³C chemical shifts	34	17	50.0
¹⁵N chemical shifts	17	15	88.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	47	100.0
¹³C chemical shifts	24	18	75.0
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	3	3	100.0
¹³C chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	6	0	0.0

Keywords CC-C-C framework, TOXIN, alpha-conotoxin, alpha4/7 pattern, unsulfated

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Found 1 Document (0.562 seconds)

BMRB: 30918

Sample

Related entities 1. Alpha-conotoxin AnIB, : 1 : 4 : 60 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail