BMRBj - BMREntryMaster

Found 1 Document (0.33 seconds)

BMRB: 30609

6OTA

THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE RIBBON DISULFIDE ISOMER OF THE NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST ALPHA-CONOTOXIN TxIA

Authors

Clark, R.J., Nicke, A.

Assembly

Alpha-conotoxin TxIA

Entity

1. Alpha-conotoxin TxIA (polymer, Thiol state: all disulfide bound), 16 monomers, 1662.932 Da Detail

GCCSRPPCIA NNPDLC

Formula weight

1662.932 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS16:SG
2	disulfide	sing	1:CYS3:SG	1:CYS8:SG

Source organism

Conus textile

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.2 %, Completeness (bb): 78.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.2 % (138 of 162)	98.8 % (85 of 86)	63.9 % (39 of 61)	93.3 % (14 of 15)
Backbone	78.9 % (71 of 90)	96.7 % (29 of 30)	63.8 % (30 of 47)	92.3 % (12 of 13)
Sidechain	93.1 % (81 of 87)	100.0 % (56 of 56)	79.3 % (23 of 29)	100.0 % (2 of 2)
Methyl	90.0 % (9 of 10)	100.0 % (5 of 5)	80.0 % (4 of 5)

1. entity 1

GCCSRPPCIA NNPDLC

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 280 (±0.2) K, pH 4 (±0.5), Details 2 mg/L ribbon TxIA, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	ribbon TxIA	natural abundance		2 mg/L

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 280 (±0.2) K, pH 4 (±0.5), Details 2 mg/mL ribbon TxIA, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	ribbon TxIA	natural abundance		2 mg/mL

Protein Blocks Logo

Calculated from 20 models in PDB: 6OTA, Strand ID: A Detail

Release date

2019-05-27

Citation

Structural and functional analysis of E. Coli-expressed 4/7 alpha-conotoxin analogues reveals preferential formation of ribbon isomers
El Hamdaoui, Y., Wu, X., Clark, R.J., Garibaldi, J., Anangi, R., Craik, D.J., King, G.F., Dutertre, S., Kaas, Q., Herzig, V., Nicke, A.

Related entities 1. Alpha-conotoxin TxIA, : 1 : 1 : 1 : 5 : 62 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30609_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)
1:2:CYS:SG	1:16:CYS:SG	oxidized, CA 58.136, CB 45.479 ppm	oxidized, CA 59.039, CB 45.179 ppm	n/a
1:3:CYS:SG	1:8:CYS:SG	oxidized, CA 57.793, CB 44.05 ppm	oxidized, CA 57.068, CB 43.792 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30609_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	148		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: 95
  - ¹³C chemical shifts: 39
  - ¹⁵N chemical shifts: 14
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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	86	85	98.8
¹³C chemical shifts	61	39	63.9
¹⁵N chemical shifts	16	14	87.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	30	29	96.7
¹³C chemical shifts	32	16	50.0
¹⁵N chemical shifts	13	12	92.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	56	100.0
¹³C chemical shifts	29	23	79.3
¹⁵N chemical shifts	3	2	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0
¹³C chemical shifts	5	4	80.0

Keywords Conotoxin Nicotinic Acetylcholine Receptor Antagonist, TOXIN

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Found 1 Document (0.33 seconds)

BMRB: 30609

Sample #1

Sample #2

Related entities 1. Alpha-conotoxin TxIA, : 1 : 1 : 1 : 5 : 62 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail