BMRBj - BMREntryMaster

Found 1 Document (0.983 seconds)

BMRB: 30953

7SAV

Native mu-conotoxin KIIIA isomer

Authors

Schroeder, C.I., Tran, H.N.T.

Assembly

Mu-conotoxin KIIIA

Entity

1. Mu-conotoxin KIIIA (polymer, Thiol state: all disulfide bound), 17 monomers, 1889.195 Da Detail

CCNCSSKWCR DHSRCCX

Formula weight

1889.195 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS9:SG
2	disulfide	sing	1:CYS2:SG	1:CYS15:SG
3	disulfide	sing	1:CYS4:SG	1:CYS16:SG

Source organism

Conus kinoshitai

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.1 %, Completeness: 84.9 %, Completeness (bb): 84.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.9 % (146 of 172)	97.8 % (88 of 90)	64.5 % (40 of 62)	90.0 % (18 of 20)
Backbone	84.4 % (81 of 96)	100.0 % (32 of 32)	68.8 % (33 of 48)	100.0 % (16 of 16)
Sidechain	88.0 % (81 of 92)	96.6 % (56 of 58)	76.7 % (23 of 30)	50.0 % (2 of 4)
Aromatic	43.8 % (7 of 16)	75.0 % (6 of 8)	0.0 % (0 of 7)	100.0 % (1 of 1)

1. entity 1

CCNCSSKWCR DHSRCCX

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3, Details 2.0 mg/mL KIIIA, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	KIIIA	natural abundance		2.0 mg/mL

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3, Details 2.0 mg/mL KIIIA, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	KIIIA	natural abundance		2.0 mg/mL

Release date

2021-09-26

Citation

Structural and functional insights into the inhibition of human voltage-gated sodium channels by μ-conotoxin KIIIA disulfide isomers
Tran, H.N.T., McMahon, K.L., Deuis, J.R., Vetter, I., Schroeder, C.I.
J. Biol. Chem. (2022), 298, 101728-101728, PubMed 35167877 , DOI 10.1016/j.jbc.2022.101728 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 30954 released on 2021-09-26
Title Mu-conotoxin KIIIA isomer 2

Related entities 1. Mu-conotoxin KIIIA, : 1 : 4 : 12 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30953_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)
1:1:CYS:SG	1:9:CYS:SG	oxidized, CA 54.138, CB 45.194 ppm	oxidized, CA 56.804, CB 40.234 ppm	n/a
1:2:CYS:SG	1:15:CYS:SG	oxidized, CA 55.132, CB 41.701 ppm	oxidized, CA 57.256, CB 41.368 ppm	n/a
1:4:CYS:SG	1:16:CYS:SG	oxidized, CA 55.273, CB 35.554 ppm	oxidized, CA 53.71, CB 40.323 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30953_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	146		94.1 (chain: 1, length: 17)
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: 17, Sequence coverage: 94.1%
- Total number of assignments
  - ¹H chemical shifts: 90
  - ¹³C chemical shifts: 39
  - ¹⁵N chemical shifts: 17
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
7	LYS	HZ1	7.535
7	LYS	HZ2	7.535
7	LYS	HZ3	7.535

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	92	87	94.6
¹³C chemical shifts	62	39	62.9
¹⁵N chemical shifts	21	17	81.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	31	96.9
¹³C chemical shifts	32	16	50.0
¹⁵N chemical shifts	17	15	88.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	60	56	93.3
¹³C chemical shifts	30	23	76.7
¹⁵N chemical shifts	4	2	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	6	75.0
¹³C chemical shifts	7	0	0.0
¹⁵N chemical shifts	1	1	100.0

Keywords Disulfide isomer, TOXIN

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Found 1 Document (0.983 seconds)

BMRB: 30953

Sample #1

Sample #2

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Mu-conotoxin KIIIA, : 1 : 4 : 12 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail