BMRB: 25614

Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 8.0

Authors

Veverka, V., Hexnerova, R., Jiracek, J.

Assembly

insulin analogue

Entity

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

GIVEQCCTSI CSLYQLENYC N

2. chain B (polymer, Thiol state: all disulfide bound), 30 monomers, 3375.832 Da Detail

FVNQHLCGSH LVEALYLVCG ERGFFXTPXT

Total weight

5759.5283 Da

Max. entity weight

3375.832 Da

Entity Connection

disulfide 3, covalent 1 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	1:CYS7:SG
3	disulfide	sing	1:CYS20:SG	2:CYS19:SG
4	covalent	sing	2:NVA26:CD	2:HIX29:NE2

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 84.3 %, Completeness: 60.9 %, Completeness (bb): 57.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	60.9 % (307 of 504)	81.3 % (231 of 284)	34.5 % (76 of 220)
Backbone	57.0 % (139 of 244)	75.2 % (76 of 101)	44.1 % (63 of 143)
Sidechain	64.6 % (197 of 305)	84.7 % (155 of 183)	34.4 % (42 of 122)
Aromatic	46.8 % (29 of 62)	93.5 % (29 of 31)	0.0 % (0 of 31)
Methyl	58.9 % (33 of 56)	96.4 % (27 of 28)	21.4 % (6 of 28)

1. chain A

GIVEQCCTSI CSLYQLENYC N

2. chain B

FVNQHLCGSH LVEALYLVCG ERGFFXTPXT

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0

#	Name	Isotope labeling	Type	Concentration
1	chain_A	natural abundance	protein	1.5 mM
2	chain_B	natural abundance	protein	1.5 mM
3	Tris	[U-2H]	buffer	25 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

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Protein Blocks Logo

Calculated from 30 models in PDB: 2N2W, Strand ID: A, B Detail

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Release date

2016-05-23

Citation

Rational steering of insulin binding specificity by intra-chain chemical crosslinking
Vikova, J., Collinsova, M., Kletvikova, E., Budesinsky, M., Kaplan, V., Zakova, L., Veverka, V., Hexnerova, R., Terazona Avino, R., Strakova, J., Selicharova, I., Venek, V., Wright, D., Watson, C., Turkenburg, J., Brzozowski, A., Jiracek, J.
Sci. Rep. (2016), 6, 19431-19431, PubMed 26792393 , DOI 10.1038/srep19431 , Abstract

Related entities 1. chain A, : 112 : 13 : 7 : 90 entities Detail

Related entities 2. chain B, : 103 : 49 entities Detail

Interaction partners 1. chain A, : 2 interactors Detail

Experiments performed 2 experiments Detail