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NMR structure of EpI-[Y(SO3)15Y]-NH2
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), 17 monomers, 1789.992 Da Detail

GCCSDPRCNM NNPDYCX


Formula weight
1789.992 Da
Entity Connection
disulfide 2 Detail

IDTypeValue orderAtom ID 1Atom ID 2
1disulfidesing1:CYS2:SG1:CYS8:SG
2disulfidesing1:CYS3:SG1:CYS16:SG

Source organism
Conus episcopatus
Exptl. method
solution NMR
Data set
assigned_chemical_shifts, spectral_peak_list
Chem. Shift Complete
Sequence coverage: 94.1 %, Completeness: 85.4 %, Completeness (bb): 78.3 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All85.4 % (140 of 164)96.6 % (84 of 87)71.2 % (42 of 59)77.8 % (14 of 18)
Backbone78.3 % (72 of 92)93.5 % (29 of 31)68.1 % (32 of 47)78.6 % (11 of 14)
Sidechain95.4 % (83 of 87)98.2 % (55 of 56)92.6 % (25 of 27)75.0 % (3 of 4)
Aromatic75.0 % (6 of 8)100.0 % (4 of 4)50.0 % (2 of 4)

1. entity 1

GCCSDPRCNM NNPDYCX

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


#NameIsotope labelingTypeConcentration
1Alpha-conotoxin EpI-[Y(SO3)15Y]-NH2natural abundance1.0 mg/mL
2DSSnatural abundance10 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 ,
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: 30921 released on 2021-06-03
    Title NMR structure of EpI-OH
Related entities 1. Alpha-conotoxin EpI, : 1 : 5 : 68 entities Detail
Experiments performed 4 experiments Detail
Chemical shift validation 3 contents Detail
Keywords CC-C-C framework, TOXIN, alpha-conotoxin, alpha4/7 pattern