BMRB: 34070

Biosynthetic engineered A22S-B3K-B31R human insulin monomer structure in water/acetonitrile solutions.

Authors

Bocian, W., Kozerski, L., Bednarek, E., Sitkowski, J.

Assembly

Insulin

Entity

1. Insulin (polymer), 22 monomers, 2470.774 Da Detail

GIVEQCCTSI CSLYQLENYC NS

2. Insulin (polymer), 31 monomers, 3600.174 Da Detail

FVKQHLCGSH LVEALYLVCG ERGFFYTPKT R

Total weight

6070.948 Da

Max. entity weight

3600.174 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.5 %, Completeness (bb): 96.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	92.5 % (295 of 319)	92.5 % (295 of 319)
Backbone	96.3 % (105 of 109)	96.3 % (105 of 109)
Sidechain	90.5 % (190 of 210)	90.5 % (190 of 210)
Aromatic	88.6 % (31 of 35)	88.6 % (31 of 35)
Methyl	100.0 % (28 of 28)	100.0 % (28 of 28)

1. Insulin

GIVEQCCTSI CSLYQLENYC NS

2. Insulin

FVKQHLCGSH LVEALYLVCG ERGFFYTPKT R

Show sample condition

Sample #1

Solvent system H2O / CD3CN, Pressure 1 atm, Temperature 298 K, pH 2.5, Details 2.5 mM None Insulin, 73 % None H2O, 27 % 2H CD3CN, H2O / CD3CN

#	Name	Isotope labeling	Type	Concentration
1	CD3CN	[U-2H]		27 %
2	H2O	natural abundance		73 %
3	Insulin	natural abundance		2.5 mM

Sample #2

Solvent system D2O / CD3CN, Pressure 1 atm, Temperature 298 K, pH 2.5, Details 2.5 mM None Insulin, 73 % 2H D2O, 27 % 2H CD3CN, D2O / CD3CN

#	Name	Isotope labeling	Type	Concentration
4	CD3CN	[U-2H]		27 %
5	D2O	[U-2H]		73 %
6	Insulin	natural abundance		2.5 mM

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Protein Blocks Logo

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

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Release date

2017-07-30

Citation

Structure and pharmaceutical formulation development of a new long-acting recombinant human insulin analog studied by NMR and MS
Bednarek, E., Sitkowski, J., Bocian, W., Borowicz, P., Pucienniczak, G., Stadnik, D., Surmacz-Chwedoruk, W., Jaworska, B., Kozerski, L.
J. Pharm. Biomed. Anal. (2017), 135, 126-132, PubMed 28024260 , DOI 10.1016/j.jpba.2016.12.005 , Abstract

Related entities 1. Insulin, : 1 : 118 : 102 entities Detail

Related entities 2. Insulin, : 1 : 97 : 64 entities Detail

Interaction partners 1. Insulin, : 1 : 1 interactors Detail

Experiments performed 5 experiments Detail