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Found 1 Document (0.576 seconds)

BMRB: 30711

6VH8

NMR Solution Structure of Excelsatoxin A

Authors

Harvey, P.J., Durek, T., Craik, D.J.

Assembly

Excelsatoxin A

Entity

1. Excelsatoxin A (polymer, Thiol state: all disulfide bound), 36 monomers, 3885.683 Da Detail

LPRCDSPFCS LFRIGLCGDK CTCVPLPIFG LCVPDV

Formula weight

3885.683 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS21:SG
2	disulfide	sing	1:CYS9:SG	1:CYS23:SG
3	disulfide	sing	1:CYS17:SG	1:CYS32:SG

Source organism

Dendrocnide excelsa

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 76.3 %, Completeness (bb): 78.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	76.3 % (312 of 409)	91.9 % (194 of 211)	54.5 % (90 of 165)	84.8 % (28 of 33)
Backbone	78.2 % (161 of 206)	95.7 % (67 of 70)	62.9 % (66 of 105)	90.3 % (28 of 31)
Sidechain	77.1 % (182 of 236)	90.1 % (127 of 141)	59.1 % (55 of 93)	0.0 % (0 of 2)
Aromatic	20.0 % (6 of 30)	40.0 % (6 of 15)	0.0 % (0 of 15)
Methyl	61.9 % (26 of 42)	90.5 % (19 of 21)	33.3 % (7 of 21)

1. entity 1

LPRCDSPFCS LFRIGLCGDK CTCVPLPIFG LCVPDV

Show sample condition

Sample #1

Solvent system 70% H2O/30% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.0, Details 1.0 mM peptide, 70% H2O/30% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.0 (±0.1) mM

Sample #2

Solvent system 70% D2O/30% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.0, Details 1 mM peptide, 70% D2O/30% CD3CN

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1 (±0.1) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6VH8, Strand ID: A Detail

Release date

2020-05-05

Citation

Neurotoxic peptides from the venom of the giant Australian stinging tree
Gilding, E.K., Jami, S., Deuis, J.R., Israel, M.R., Harvey, P.J., Poth, A.G., Rehm, F., Stow, J.L., Robinson, S.D., Yap, K., Brown, D.L., Hamilton, B.R., Andersson, D., Craik, D.J., Vetter, I., Durek, T.
Sci. Adv. (2020), 6, PubMed 32938666 , DOI 10.1126/sciadv.abb8828 , Abstract

Related entities 1. Excelsatoxin A, : 1 : 3 entities Detail

Experiments performed 6 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30711_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)
1:4:CYS:SG	1:21:CYS:SG	oxidized, CA 52.729, CB 40.171 ppm	oxidized, CB 52.044 ppm	n/a
1:9:CYS:SG	1:23:CYS:SG	unknown, CA 55.786 ppm	oxidized, CA 55.37, CB 40.996 ppm	n/a
1:17:CYS:SG	1:32:CYS:SG	oxidized, CA 53.446, CB 35.879 ppm	oxidized, CB 39.053 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30711_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	356		100.0 (chain: 1, length: 36)
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: 36, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 239
  - ¹³C chemical shifts: 89
  - ¹⁵N chemical shifts: 28
- 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	211	199	94.3
¹³C chemical shifts	165	89	53.9
¹⁵N chemical shifts	33	28	84.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	69	98.6
¹³C chemical shifts	72	34	47.2
¹⁵N chemical shifts	31	28	90.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	141	130	92.2
¹³C chemical shifts	93	55	59.1
¹⁵N chemical shifts	2	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	20	95.2
¹³C chemical shifts	21	7	33.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	6	40.0
¹³C chemical shifts	15	0	0.0

Keywords ICK peptide, TOXIN, inhibitor cystine knot, plant toxin

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Found 1 Document (0.576 seconds)

BMRB: 30711

Sample #1

Sample #2

Related entities 1. Excelsatoxin A, : 1 : 3 entities Detail

Experiments performed 6 experiments Detail

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Chemical shift validation 3 contents Detail