BMRBj - BMREntryMaster

Found 1 Document (0.49 seconds)

BMRB: 30568

6NW8

SOLUTION STRUCTURE OF CN29, A TOXIN FROM CENTRUROIDES NOXIUS SCORPION VENOM

Authors

Delepierre, M., Gurrola, G.B., Possani, L.D., Guijarro, J.I.

Assembly

Cn29

Entity

1. Cn29 (polymer, Thiol state: all disulfide bound), 27 monomers, 2827.247 Da Detail

LCLSCRGGDY DCRVKGTCEN GKCVCGS

Formula weight

2827.247 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS23:SG
2	disulfide	sing	1:CYS5:SG	1:CYS18:SG
3	disulfide	sing	1:CYS12:SG	1:CYS25:SG

Source organism

Centruroides noxius

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 99.3 %, Completeness (bb): 98.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	99.3 % (140 of 141)	99.3 % (140 of 141)
Backbone	98.3 % (58 of 59)	98.3 % (58 of 59)
Sidechain	100.0 % (82 of 82)	100.0 % (82 of 82)
Aromatic	100.0 % (4 of 4)	100.0 % (4 of 4)
Methyl	100.0 % (9 of 9)	100.0 % (9 of 9)

1. entity 1

LCLSCRGGDY DCRVKGTCEN GKCVCGS

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.15 K, pH 4 (±1), Details 0.19 mM None Cn29, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Cn29	natural abundance		0.19 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 6NW8, Strand ID: A Detail

Release date

2019-06-23

Citation

Cn29, a novel orphan peptide found in the venom of the scorpion Centruroides noxius: Structure and function
Gurrola, G.B., Guijarro, J.I., Delepierre, M., Mendoza, R.L.L., Cid-Uribe, J.I., Coronas, F.V., Possani, L.D.
Toxicon. (2019), 167, 184-191, PubMed 31226259 , DOI 10.1016/j.toxicon.2019.06.013 , Abstract

Related entities 1. Cn29, : 1 : 11 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30568_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	1:23:CYS:SG	unknown	unknown	n/a
1:5:CYS:SG	1:18:CYS:SG	unknown	unknown	n/a
1:12:CYS:SG	1:25:CYS:SG	unknown	unknown	n/a

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

None

Non-standard residues

None

Content subtype: bmr30568_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	168		100.0 (chain: 1, length: 27)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 27, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 168
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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)
13	ARG	HH11	6.097
13	ARG	HH12	6.097
13	ARG	HH21	6.097
13	ARG	HH22	6.097
15	LYS	HZ1	7.542
15	LYS	HZ2	7.542
15	LYS	HZ3	7.542
22	LYS	HZ1	7.532
22	LYS	HZ2	7.532
22	LYS	HZ3	7.532

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	141	140	99.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	58	98.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	82	82	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	9	100.0

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

Keywords TOXIN, scorpion toxin

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Found 1 Document (0.49 seconds)

BMRB: 30568

Sample

Related entities 1. Cn29, : 1 : 11 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail