BMRB: 36024

NMR structure of TIBA, a chimera of SFTI

Authors

Xiao, T., Tam, J.P.

Assembly

Bradykinin-trypsin inhibitor secondary loop chimera

Entity

1. Bradykinin-trypsin inhibitor secondary loop chimera (polymer, Thiol state: all disulfide bound), 18 monomers, 1941.361 Da Detail

CKRPPGFSPL CTKSIPPI

Formula weight

1941.361 Da

Entity Connection

peptide 1, disulfide 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS11:SG
2	peptide	sing	1:CYS1:N	18:LEU18:C

Source organism

Helianthus annuus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 86.3 %, Completeness (bb): 100.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	86.3 % (101 of 117)	86.3 % (101 of 117)
Backbone	100.0 % (32 of 32)	100.0 % (32 of 32)
Sidechain	81.2 % (69 of 85)	81.2 % (69 of 85)
Aromatic	0.0 % (0 of 5)	0.0 % (0 of 5)
Methyl	100.0 % (7 of 7)	100.0 % (7 of 7)

1. Bradykinin-trypsin inhibitor secondary loop chimera

CKRPPGFSPL CTKSIPPI

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.3 mM NA TIBA, 0.01 % NA TFA, 55.56 M NA H2O, 1 mM NA sodium chloride, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	TIBA	natural abundance	protein	1.3 mM
2	TFA	natural abundance		0.01 %
3	sodium chloride	natural abundance	salt	1 mM
4	H2O	natural abundance	solvent	95 %
5	D2O	[U-2H]	solvent	5 %

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Protein Blocks Logo

Calculated from 20 models in PDB: 5H1I, Strand ID: A Detail

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Release date

2017-06-10

Citation

An Orally Active Bradykinin B₁ Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor
Qiu, Y., Taichi, M., Wei, N., Yang, H., Luo, K.Q., Tam, J.P.
J. Med. Chem. (2017), 60, 504-510, PubMed 27977181 , DOI 10.1021/acs.jmedchem.6b01011 , Abstract

Related entities 1. Bradykinin-trypsin inhibitor secondary loop chimera, : 1 : 5 entities Detail

Experiments performed 2 experiments Detail