BMRBj - BMREntryMaster

Found 1 Document (0.299 seconds)

BMRB: 30811

2N07

Solution structure of the alpha-conotoxin analogue [2-8]-alkyne Vc1.1

Authors

MacRaild, C.A., Robinson, S.D., Chhabra, S., Norton, R.S.

Assembly

Alpha-conotoxin Vc1a

Entity

1. Alpha-conotoxin Vc1a (polymer, Thiol state: all disulfide bound), 16 monomers, 1775.917 Da Detail

GXCSDPRXNY DHPEIC

Formula weight

1775.917 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS16:SG

Source organism

Conus victoriae

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 87.5 %, Completeness: 86.0 %, Completeness (bb): 81.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.0 % (129 of 150)	93.7 % (74 of 79)	73.7 % (42 of 57)	92.9 % (13 of 14)
Backbone	81.3 % (65 of 80)	100.0 % (27 of 27)	63.4 % (26 of 41)	100.0 % (12 of 12)
Sidechain	91.6 % (76 of 83)	90.4 % (47 of 52)	96.6 % (28 of 29)	50.0 % (1 of 2)
Aromatic	100.0 % (12 of 12)	100.0 % (6 of 6)	100.0 % (6 of 6)
Methyl	100.0 % (4 of 4)	100.0 % (2 of 2)	100.0 % (2 of 2)

1. entity 1

GXCSDPRXNY DHPEIC

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.8, Details 1 mg/mL [2-8]-alkyne Vc1.1, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	[2-8]-alkyne Vc1.1	natural abundance		1 mg/mL

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4.8, Details 1 mg/mL [2-8]-alkyne Vc1.1, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	[2-8]-alkyne Vc1.1	natural abundance		1 mg/mL

Release date

2020-11-29

Citation

Alkyne-Bridged α-Conotoxin Vc1.1 Potently Reverses Mechanical Allodynia in Neuropathic Pain Models
Belgi, A., Burnley, J.V., MacRaild, C.A., Chhabra, S., Elnahriry, K.A., Robinson, S.D., Gooding, S.G., Tae, H.S., Bartels, P., Sadeghi, M., Zhao, F.Y., Wei, H., Spanswick, D., Adams, D.J., Norton, R.S., Robinson, A.J.
J. Med. Chem. (2021), 64, 3222-3233, PubMed 33724033 , DOI 10.1021/acs.jmedchem.0c02151 , Abstract

Related entities 1. Alpha-conotoxin Vc1a, : 1 : 3 : 3 : 19 entities Detail

Experiments performed 6 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30811_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)
1:3:CYS:SG	1:16:CYS:SG	oxidized, CA 49.57, CB 38.064 ppm	oxidized, CA 51.94, CB 37.915 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	ABA	ALPHA-AMINOBUTYRIC ACID	Assigned chemical shifts
1	8	ABA	ALPHA-AMINOBUTYRIC ACID	Assigned chemical shifts

Content subtype: bmr30811_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	145		100.0 (chain: 1, length: 16)
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: 16, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 85
  - ¹³C chemical shifts: 46
  - ¹⁵N chemical shifts: 14
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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	89	81	91.0
¹³C chemical shifts	63	46	73.0
¹⁵N chemical shifts	16	14	87.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	30	96.8
¹³C chemical shifts	30	16	53.3
¹⁵N chemical shifts	14	13	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	51	87.9
¹³C chemical shifts	33	30	90.9
¹⁵N chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	2	50.0
¹³C chemical shifts	4	2	50.0

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

Keywords Conotoxin dicarba, TOXIN

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Found 1 Document (0.299 seconds)

BMRB: 30811

Sample #1

Sample #2

Related entities 1. Alpha-conotoxin Vc1a, : 1 : 3 : 3 : 19 entities Detail

Experiments performed 6 experiments Detail

Instrument

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Chemical shift validation 3 contents Detail