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NMR structure of the intermediate IIIb of the TdPI-short
Authors
Pantoja, D.
Assembly
the intermediate IIIb of the TdPI-short
Entity
1. the intermediate IIIb of the TdPI-short (polymer, Thiol state: free and disulfide bound), 57 monomers, 6329.232 Da Detail

GDKEECTVPI GWSEPVKGLC KARFTRYYCM GNCCKVYEGC YTGGYSRMGE CARNCPG


Formula weight
6329.232 Da
Entity Connection
na 3 Detail

IDTypeValue orderAtom ID 1Atom ID 2
1nasing1:CYS6:SG1:CYS33:SG
2nasing1:CYS29:SG1:CYS55:SG
3nasing1:CYS34:SG1:CYS51:SG

Source organism
Rhipicephalus appendiculatus
Exptl. method
solution NMR
Refine. method
molecular dynamics, torsion angle dynamics
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 100.0 %, Completeness: 94.8 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

Total1H
All94.8 % (313 of 330)94.8 % (313 of 330)
Backbone95.8 % (115 of 120)95.8 % (115 of 120)
Sidechain94.3 % (198 of 210)94.3 % (198 of 210)
Aromatic100.0 % (31 of 31)100.0 % (31 of 31)
Methyl93.3 % (14 of 15)93.3 % (14 of 15)

1. IIIb

GDKEECTVPI GWSEPVKGLC KARFTRYYCM GNCCKVYEGC YTGGYSRMGE CARNCPG

Sample

Solvent system 90% H2O/10% D2O 0.1% TFA, Pressure 1 atm, Temperature 298 K, pH 2.0


#NameIsotope labelingTypeConcentration
1IIIbnatural abundance1.0 mM
2TFAnatural abundance0.1 %
3H2Onatural abundance90 %
4D2Onatural abundance10 %

Protein Blocks Logo
Calculated from 20 models in PDB: 2LFL, Strand ID: A Detail


Release date
2011-12-01
Citation
Oxidative folding and structural analyses of a Kunitz-related inhibitor and its disulfide intermediates: functional implications
Bronsoms, S., Pantoja-Uceda, D., Gabrijelcic-Geiger, D., Sanglas, L., Aviles, F.X., Santoro, J., Sommerhoff, C.P., Arolas, J.L.
J. Mol. Biol. (2011), 414, 427-441, PubMed 22033478 , DOI 10.1016/j.jmb.2011.10.018 ,
Related entities 1. the intermediate IIIb of the TdPI-short, : 1 : 1 : 2 : 1 entities Detail
Experiments performed 3 experiments Detail
NMR combined restraints 4 contents Detail