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Found 1 Document (0.883 seconds)

BMRB: 30921

1A0M

NMR structure of EpI-OH

Authors

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

Assembly

Alpha-conotoxin EpI-OH

Entity

1. Alpha-conotoxin EpI-OH (polymer, Thiol state: all disulfide bound), 16 monomers, 1872.047 Da Detail

GCCSDPRCNM NNPDXC

Formula weight

1872.047 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: 93.8 %, Completeness: 87.2 %, Completeness (bb): 77.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.2 % (129 of 148)	97.5 % (77 of 79)	73.1 % (38 of 52)	82.4 % (14 of 17)
Backbone	77.9 % (67 of 86)	93.1 % (27 of 29)	68.2 % (30 of 44)	76.9 % (10 of 13)
Sidechain	100.0 % (76 of 76)	100.0 % (50 of 50)	100.0 % (22 of 22)	100.0 % (4 of 4)

1. entity 1

GCCSDPRCNM NNPDXC

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]-NH2, 10 uM DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Alpha-conotoxin EpI-[Y(SO3)15Y]-NH2	natural abundance		1.0 mg/mL
2	DSS	natural abundance		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: 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: 30922 released on 2021-06-03
    Title NMR structure of EpI-[Y(SO3)15Y]-NH2

Related entities 1. Alpha-conotoxin EpI-OH, : 1 : 2 : 3 : 61 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30921_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	1:8:CYS:SG	oxidized, CA 57.287, CB 41.933 ppm	oxidized, CA 57.8, CB 41.698 ppm	n/a
1:3:CYS:SG	1:16:CYS:SG	oxidized, CA 54.757, CB 38.852 ppm	oxidized, CA 55.95, CB 41.781 ppm	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

Content subtype: bmr30921_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	141		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: 85
  - 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	83	95.4
¹³C chemical shifts	57	41	71.9
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	54	96.4
¹³C chemical shifts	25	25	100.0
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	2	50.0
¹³C chemical shifts	2	2	100.0

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

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Found 1 Document (0.883 seconds)

BMRB: 30921

Sample

Entries sharing articles BMRB: 8 entries Detail

Related entities 1. Alpha-conotoxin EpI-OH, : 1 : 2 : 3 : 61 entities Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail