BMRB: 36023

NMR structure of SLBA, 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), 16 monomers, 1777.077 Da Detail

CFPDGRCKRP PGFSPL

Formula weight

1777.077 Da

Entity Connection

peptide 1, disulfide 1 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS7:SG
2	peptide	sing	1:CYS1:N	16:LEU16: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: 76.7 %, Completeness (bb): 100.0 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polypeptide(L)

	Total	1H
All	76.7 % (79 of 103)	76.7 % (79 of 103)
Backbone	100.0 % (30 of 30)	100.0 % (30 of 30)
Sidechain	67.1 % (49 of 73)	67.1 % (49 of 73)
Aromatic	10.0 % (1 of 10)	10.0 % (1 of 10)
Methyl	50.0 % (1 of 2)	50.0 % (1 of 2)

1. Bradykinin-trypsin inhibitor secondary loop chimera

CFPDGRCKRP PGFSPL

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.5 mM NA SLBA, 55.56 M NA H2O, 1 mM NA sodium chloride, 0.01 % NA TFA, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	SLBA	natural abundance	protein	1.5 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 %

Hide sample codition

Protein Blocks Logo

Calculated from 20 models in PDB: 5H1H, Strand ID: A Detail

---

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

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Bradykinin-trypsin inhibitor secondary loop chimera, : 1 : 2 entities Detail

Experiments performed 2 experiments Detail