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Solution structure of gomesin at 278 K
Authors
Chin, Y.K.-Y., Deplazes, E.
Assembly
PCA-CYS-ARG-ARG-LEU-CYS-TYR-LYS-GLN-ARG-CYS-VAL-THR-TYR-CYS-ARG-GLY-ARG-NH2
Entity
1. PCA-CYS-ARG-ARG-LEU-CYS-TYR-LYS-GLN-ARG-CYS-VAL-THR-TYR-CYS-ARG-GLY-ARG-NH2 (polymer, Thiol state: all disulfide bound), 19 monomers, 2273.713 Da Detail

XCRRLCYKQR CVTYCRGRX


Formula weight
2273.713 Da
Entity Connection
disulfide 2 Detail

IDTypeValue orderAtom ID 1Atom ID 2
1disulfidesing1:CYS2:SG1:CYS15:SG
2disulfidesing1:CYS6:SG1:CYS11:SG

Source organism
Acanthoscurria gomesiana
Exptl. method
solution NMR
Refine. method
torsion angle dynamics
Data set
assigned_chemical_shifts, spectral_peak_list
Chem. Shift Complete
Sequence coverage: 89.5 %, Completeness: 88.1 %, Completeness (bb): 81.4 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All88.1 % (185 of 210)98.2 % (112 of 114)70.5 % (55 of 78)100.0 % (18 of 18)
Backbone81.4 % (83 of 102)100.0 % (35 of 35)62.0 % (31 of 50)100.0 % (17 of 17)
Sidechain95.2 % (118 of 124)97.5 % (77 of 79)90.9 % (40 of 44)100.0 % (1 of 1)
Aromatic75.0 % (12 of 16)100.0 % (8 of 8)50.0 % (4 of 8)
Methyl100.0 % (10 of 10)100.0 % (5 of 5)100.0 % (5 of 5)

1. entity 1

XCRRLCYKQR CVTYCRGRX

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 278 K, pH 3.5, Details 1.4 mM Gomesin, 5 % D2O, 95% H2O/5% D2O


#NameIsotope labelingTypeConcentration
1Gomesinnatural abundance1.4 mM
2D2Onatural abundance5 %

Protein Blocks Logo
Calculated from 20 models in PDB: 6MY1, Strand ID: A Detail


Release date
2018-11-11
Citation
The unusual conformation of cross-strand disulfide bonds is critical to the stability of β-hairpin peptides
Deplazes, E., Chin, Y.K., King, G.F., Mancera, R.L.
Proteins (2020), 88, 485-502, PubMed 31589791 , DOI 10.1002/prot.25828 ,
Related entities 1. PCA-CYS-ARG-ARG-LEU-CYS-TYR-LYS-GLN-ARG-CYS-VAL-THR-TYR-CYS-ARG-GLY-ARG-NH2, : 1 : 4 entities Detail
Experiments performed 4 experiments Detail
Chemical shift validation 3 contents Detail
Keywords Beta hairpin motif, Peptides, TOXIN