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Found 1 Document (0.333 seconds)

BMRB: 30913

1A0M

NMR structure of EpI[Y(SO)315Y]-OH

Authors

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

Assembly

Alpha-conotoxin EpI

Entity

1. Alpha-conotoxin EpI (polymer, Thiol state: all disulfide bound), 16 monomers, 1791.984 Da Detail

GCCSDPRCNM NNPDYC

Formula weight

1791.984 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 episcopatus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 86.6 %, Completeness (bb): 78.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.6 % (142 of 164)	97.7 % (85 of 87)	71.2 % (42 of 59)	83.3 % (15 of 18)
Backbone	78.3 % (72 of 92)	93.5 % (29 of 31)	68.1 % (32 of 47)	78.6 % (11 of 14)
Sidechain	97.7 % (85 of 87)	100.0 % (56 of 56)	92.6 % (25 of 27)	100.0 % (4 of 4)
Aromatic	75.0 % (6 of 8)	100.0 % (4 of 4)	50.0 % (2 of 4)

1. entity 1

GCCSDPRCNM NNPDYC

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 EpI[Y(SO3)15Y]-OH, 10 uM DSS, 0.5 uM NaOH, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Alpha-conotoxin EpI[Y(SO3)15Y]-OH	natural abundance	1.0 mg/mL
2	DSS	natural abundance	10 uM
3	NaOH	natural abundance	0.5 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: 30915 released on 2021-06-03
    Title NMR structure of native PnIA
  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 EpI, : 1 : 3 : 2 : 69 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30913_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	oxidized, CA 57.1, CB 41.841 ppm	oxidized, CA 57.607, CB 41.689 ppm	n/a
1:3:CYS:SG	1:16:CYS:SG	oxidized, CA 58.234, CB 39.101 ppm	oxidized, CA 56.213, CB 42.33 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30913_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	143		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: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 16, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 87
  - ¹³C chemical shifts: 41
  - ¹⁵N chemical shifts: 15
- 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 (%)
¹H chemical shifts	87	85	97.7
¹³C chemical shifts	59	41	69.5
¹⁵N chemical shifts	18	15	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	29	93.5
¹³C chemical shifts	32	16	50.0
¹⁵N chemical shifts	14	11	78.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	56	100.0
¹³C chemical shifts	27	25	92.6
¹⁵N chemical shifts	4	4	100.0

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

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

Keywords Alpha4/7 pattern, TOXIN, cysteine framework CC-C-C

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Found 1 Document (0.333 seconds)

BMRB: 30913

Sample

Entries sharing articles BMRB: 8 entries Detail

Related entities 1. Alpha-conotoxin EpI, : 1 : 3 : 2 : 69 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail