BMRB: 4997

1H, 13C Chemical Shift Assignment of PT-insulin in H2O and 35% TFE

Authors

Keller, D., Clausen, R., Josefsen, K., Led, J.J.

Assembly

[Thr(B27)->Pro,Pro(B28)->Thr]-insulin

Entity

1. Insulin (polymer, Thiol state: all disulfide bound), 21 monomers, 2383.696 Da Detail

GIVEQCCTSI CSLYQLENYC N

2. Insulin (polymer, Thiol state: all disulfide bound), 30 monomers, 3429.919 Da Detail

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Total weight

5813.615 Da

Max. entity weight

3429.919 Da

Entity Connection

disulfide 3 Detail

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

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 47.1 %, Completeness: 23.9 %, Completeness (bb): 21.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	23.9 % (128 of 535)	33.4 % (101 of 302)	11.6 % (27 of 233)
Backbone	21.3 % (54 of 254)	35.2 % (37 of 105)	11.4 % (17 of 149)
Sidechain	24.4 % (80 of 328)	32.5 % (64 of 197)	12.2 % (16 of 131)
Aromatic	5.7 % (4 of 70)	11.4 % (4 of 35)	0.0 % (0 of 35)
Methyl	32.1 % (18 of 56)	42.9 % (12 of 28)	21.4 % (6 of 28)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Show sample condition

Sample

Temperature 298 (±0.1) K, pH 3.13 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	Insulin			2.8 mM
2	Insulin			2.8 mM
3	H2O			90 %
4	D2O			10 %

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Chem. Shift Complete2

Sequence coverage: 51.0 %, Completeness: 23.5 %, Completeness (bb): 21.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	23.5 % (251 of 1070)	35.6 % (215 of 604)	7.7 % (36 of 466)
Backbone	21.3 % (108 of 508)	41.0 % (86 of 210)	7.4 % (22 of 298)
Sidechain	23.0 % (151 of 656)	32.7 % (129 of 394)	8.4 % (22 of 262)
Aromatic	8.6 % (12 of 140)	17.1 % (12 of 70)	0.0 % (0 of 70)
Methyl	27.7 % (31 of 112)	41.1 % (23 of 56)	14.3 % (8 of 56)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Show sample condition

Sample

Temperature 298 (±0.1) K, pH 3.13 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	Insulin			2.8 mM
2	Insulin			2.8 mM
3	H2O			90 %
4	D2O			10 %

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Chem. Shift Complete3

Sequence coverage: 43.1 %, Completeness: 25.2 %, Completeness (bb): 23.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	25.2 % (405 of 1605)	35.8 % (324 of 906)	11.6 % (81 of 699)
Backbone	23.9 % (182 of 762)	40.6 % (128 of 315)	12.1 % (54 of 447)
Sidechain	24.6 % (242 of 984)	33.2 % (196 of 591)	11.7 % (46 of 393)
Aromatic	9.5 % (20 of 210)	15.2 % (16 of 105)	3.8 % (4 of 105)
Methyl	29.2 % (49 of 168)	41.7 % (35 of 84)	16.7 % (14 of 84)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Show sample condition

Sample

Temperature 298 (±0.1) K, pH 3.23 (±0.1)

#	Name	Isotope labeling	Type	Concentration
5	Insulin			2.8 mM
6	Insulin			2.8 mM
7	H2O			65 %
8	TFE			35 %

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Chem. Shift Complete4

Sequence coverage: 60.8 %, Completeness: 29.7 %, Completeness (bb): 28.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	29.7 % (635 of 2140)	39.8 % (481 of 1208)	16.5 % (154 of 932)
Backbone	28.8 % (293 of 1016)	45.0 % (189 of 420)	17.4 % (104 of 596)
Sidechain	29.0 % (381 of 1312)	37.1 % (292 of 788)	17.0 % (89 of 524)
Aromatic	16.8 % (47 of 280)	21.4 % (30 of 140)	12.1 % (17 of 140)
Methyl	31.3 % (70 of 224)	43.8 % (49 of 112)	18.8 % (21 of 112)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Show sample condition

Sample

Temperature 298 (±0.1) K, pH 3.23 (±0.1)

#	Name	Isotope labeling	Type	Concentration
5	Insulin			2.8 mM
6	Insulin			2.8 mM
7	H2O			65 %
8	TFE			35 %

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Protein Blocks Logo

Calculated from 25 models in PDB: 1JCO, Strand ID: A, B Detail

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Release date

2001-04-22

Citation

Flexibility and bioactivity of insulin: an NMR investigation of the solution structure and folding of an unusually flexible human insulin mutant with increased biological activity
Keller, D., Clausen, R., Josefsen, K., Led, J.J.
Biochemistry (2001), 40, 10732-10740, PubMed 11524020 , DOI: , Abstract

Related entities 1. Insulin, : 112 : 13 : 7 : 90 entities Detail

Related entities 2. Insulin, : 1 : 134 : 81 entities Detail

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

Interaction partners 2. Insulin, : 6 : 1 interactors Detail

Experiments performed 3 experiments Detail