BMRB: 36258

Structure of Glargine insulin in 20% acetic acid-d4 (pH 1.9)

Authors

Ratha, B.N., Kar, R.K., Bhunia, A.

Assembly

Glargine Insulin Chain-A, Glargine insulin Chain-B

Entity

1. Glargine Insulin Chain-A, Glargine insulin Chain-B, entity 1 (polymer, Thiol state: free and disulfide bound), 21 monomers, 2326.645 Da Detail

GIVEQCCTSI CSLYQLENYC G

2. Glargine Insulin Chain-A, Glargine insulin Chain-B, entity 2 (polymer, Thiol state: free and disulfide bound), 32 monomers, 3742.291 Da Detail

FVNQHLCGSH LVEALYLVCG ERGFFYTPKT RR

Total weight

6068.936 Da

Max. entity weight

3742.291 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS11:SG
2	disulfide	sing	1:CYS7:SG	2:CYS7:SG
3	disulfide	sing	1:CYS20:SG	2:CYS19:SG

Source organism

synthetic construct

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.2 %, Completeness: 86.4 %, Completeness (bb): 91.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	86.4 % (274 of 317)	86.4 % (274 of 317)
Backbone	91.8 % (101 of 110)	91.8 % (101 of 110)
Sidechain	83.6 % (173 of 207)	83.6 % (173 of 207)
Aromatic	71.4 % (25 of 35)	71.4 % (25 of 35)
Methyl	96.4 % (27 of 28)	96.4 % (27 of 28)

1. entity 1

GIVEQCCTSI CSLYQLENYC G

2. entity 2

FVNQHLCGSH LVEALYLVCG ERGFFYTPKT RR

Show sample condition

Sample

Solvent system 20% acetic acid/d4, Pressure 1 atm, Temperature 298 K, pH 1.9, Details 350 uM UNLABELLED PEPTIDE CHAIN A, 350 uM UNLABELLED PEPTIDE CHAIN B, 20% acetic acid/d4

#	Name	Isotope labeling	Type	Concentration
1	PEPTIDE CHAIN A	natural abundance	protein	350 uM
2	PEPTIDE CHAIN B	natural abundance	protein	350 uM
3	acetic acid-d4	[U-2H]	buffer	20 %
4	H2O	natural abundance	solvent	80 %

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Calculated from 10 models in PDB: 6K59, Strand ID: A, B Detail

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Release date

2020-05-27

Citation

Molecular Details of a Salt Bridge and Its Role in Insulin Fibrillation by NMR and Raman Spectroscopic Analysis
Ratha, B.N., Kar, R.K., Bednarikova, Z., Gazova, Z., Kotler, S.A., Raha, S., De, S., Maiti, N.C., Bhunia, A.
J. Phys. Chem. B (2020), 124, 1125-1136, PubMed 31958230 , DOI 10.1021/acs.jpcb.9b10349 , Abstract

Related entities 1. Glargine Insulin Chain-A, Glargine insulin Chain-B, entity 1, : 1 : 3 : 115 : 102 entities Detail

Related entities 2. Glargine Insulin Chain-A, Glargine insulin Chain-B, entity 2, : 1 : 26 : 6 : 97 : 85 entities Detail

Interaction partners 1. Glargine Insulin Chain-A, Glargine insulin Chain-B, entity 1, : 1 : 1 interactors Detail

Interaction partners 2. Glargine Insulin Chain-A, Glargine insulin Chain-B, entity 2, : 6 : 1 interactors Detail

Experiments performed 2 experiments Detail

Chemical shift validation 4 contents Detail