BMRBj - BMREntryMaster

Found 1 Document (0.952 seconds)

BMRB: 30915

1PEN

NMR structure of native PnIA

Authors

Conibear, A.C., Rosengren, K.J., Lee, H.S.

Assembly

Alpha-conotoxin PnIA

Entity

1. Alpha-conotoxin PnIA (polymer, Thiol state: all disulfide bound), 17 monomers, 1705.911 Da Detail

GCCSLPPCAA NNPDXCX

Formula weight

1705.911 Da

Entity Connection

disulfide 2 Detail

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

Source organism

Conus pennaceus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 88.2 %, Completeness: 77.9 %, Completeness (bb): 66.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	77.9 % (109 of 140)	93.2 % (68 of 73)	60.4 % (32 of 53)	64.3 % (9 of 14)
Backbone	66.7 % (56 of 84)	85.7 % (24 of 28)	52.3 % (23 of 44)	75.0 % (9 of 12)
Sidechain	92.9 % (65 of 70)	97.8 % (44 of 45)	91.3 % (21 of 23)	0.0 % (0 of 2)
Methyl	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)

1. entity 1

GCCSLPPCAA NNPDXCX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1.0 mg/mL Alpha-conotoxin PnIA, 10 uM [U-99% 2H] DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Alpha-conotoxin PnIA	natural abundance		1.0 mg/mL
2	DSS	[U-99% 2H]		10 uM

Release date

2021-06-03

Citation

Posttranslational modifications of α-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding
Ho, T., Lee, H.S., Swaminathan, S., Goodwin, L., Rai, N., Ushay, B., Lewis, R.J., Rosengren, K.J., Conibear, A.C.
RSC Med. Chem. (2021), 12, 1574-1584, PubMed 34671739 , DOI 10.1039/d1md00182e , Abstract

Entries sharing articles BMRB: 8 entries Detail

  BMRB: 30913 released on 2021-06-03
    Title NMR structure of EpI[Y(SO)315Y]-OH
  BMRB: 30916 released on 2021-06-03
    Title NMR structure of native AnIB
  BMRB: 30917 released on 2021-06-03
    Title NMR structure of AnIB-OH
  BMRB: 30918 released on 2021-06-03
    Title NMR structure of AnIB[Y(SO3)16Y]-NH2
  BMRB: 30919 released on 2021-06-03
    Title NMR structure of AnIB[Y(SO3)16Y]-OH
  BMRB: 30920 released on 2021-06-03
    Title NMR structure of native EpI
  BMRB: 30921 released on 2021-06-03
    Title NMR structure of EpI-OH
  BMRB: 30922 released on 2021-06-03
    Title NMR structure of EpI-[Y(SO3)15Y]-NH2

Related entities 1. Alpha-conotoxin PnIA, : 1 : 2 : 47 entities Detail

Interaction partners 1. Alpha-conotoxin PnIA, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30915_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)
1:2:CYS:SG	1:8:CYS:SG	unknown	oxidized, CB 41.15 ppm	n/a
1:3:CYS:SG	1:16:CYS:SG	oxidized 98.0%, reduced 2.0%, CA 55.532, CB 34.985 ppm	unknown	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	15	TYS	O-SULFO-L-TYROSINE	Assigned chemical shifts
1	17	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr30915_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	123		100.0 (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: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 17, Sequence coverage: 100.0%
- Total number of assignments
  - ¹³C chemical shifts: 29
  - ¹H chemical shifts: 84
  - ¹⁵N chemical shifts: 10
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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 (%)
¹³C chemical shifts	58	29	50.0
¹H chemical shifts	83	76	91.6
¹⁵N chemical shifts	16	10	62.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	32	10	31.2
¹H chemical shifts	30	26	86.7
¹⁵N chemical shifts	14	10	71.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	26	19	73.1
¹H chemical shifts	53	50	94.3
¹⁵N chemical shifts	2	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	4	2	50.0
¹H chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	2	0	0.0
¹H chemical shifts	4	2	50.0

Keywords CC-C-C framework, TOXIN, alpha-conotoxin, alpha4/7 pattern, sulfotyrosine

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Found 1 Document (0.952 seconds)

BMRB: 30915

Sample

Entries sharing articles BMRB: 8 entries Detail

Related entities 1. Alpha-conotoxin PnIA, : 1 : 2 : 47 entities Detail

Interaction partners 1. Alpha-conotoxin PnIA, : 2 interactors Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail