BMRB: 17210

Backbone 1H, 13C, and 15N Chemical Shift Backbone 1H, 13C, and 15N chemical shift assignments for the nucleotide-binding domain of E.coli DnaK in the ATP-bound state

Authors

Zhuravleva, A., Gierasch, L.M.

Assembly

NBD(1-392)

Entity

1. the nucleotide-binding domain of DnaK (polymer, Thiol state: all free), 392 monomers, 42431.78 Da Detail

MGKIIGIDLG TTNSCVAIMD GTTPRVLENA EGDRTTPSII AYTQDGETLV GQPAKRQAVT NPQNTLFAIK RLIGRRFQDE EVQRDVSIMP FKIIAADNGD AWVEVKGQKM APPQISAEVL KKMKKTAEDY LGEPVTEAVI TVPAYFNDAQ RQATKDAGRI AGLEVKRIIN EPTAAALAYG LDKGTGNRTI AVYDLGGGAF DISIIEIDEV DGEKTFEVLA TNGDTHLGGE DFDSRLINYL VEEFKKDQGI DLRNDPLAMQ RLKEAAEKAK IELSSAQQTD VNLPYITADA TGPKHMNIKV TRAKLESLVE DLVNRSIEPL KVALQDAGLS VSDIDDVILV GGQTRMPMVQ KKVAEFFGKE PRKDVNPDEA VAIGAAVQGG VLTGDVKDVL LL

2. ATP (non-polymer), 507.181 Da
3. AGS (non-polymer), 523.247 Da
4. MG (non-polymer), 24.305 Da

Total weight

43486.51 Da

Max. entity weight

42431.78 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 51.5 %, Completeness (bb): 79.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	51.5 % (2281 of 4425)	32.8 % (753 of 2293)	68.5 % (1180 of 1723)	85.1 % (348 of 409)
Backbone	79.3 % (1839 of 2318)	54.3 % (434 of 800)	92.9 % (1062 of 1143)	91.5 % (343 of 375)
Sidechain	31.4 % (775 of 2466)	21.4 % (319 of 1493)	48.0 % (451 of 939)	14.7 % (5 of 34)
Aromatic	0.0 % (0 of 176)	0.0 % (0 of 88)	0.0 % (0 of 87)	0.0 % (0 of 1)
Methyl	30.5 % (155 of 508)	25.6 % (65 of 254)	35.4 % (90 of 254)

1. the nucleotide-binding domain of DnaK

MGKIIGIDLG TTNSCVAIMD GTTPRVLENA EGDRTTPSII AYTQDGETLV GQPAKRQAVT NPQNTLFAIK RLIGRRFQDE EVQRDVSIMP FKIIAADNGD AWVEVKGQKM APPQISAEVL KKMKKTAEDY LGEPVTEAVI TVPAYFNDAQ RQATKDAGRI AGLEVKRIIN EPTAAALAYG LDKGTGNRTI AVYDLGGGAF DISIIEIDEV DGEKTFEVLA TNGDTHLGGE DFDSRLINYL VEEFKKDQGI DLRNDPLAMQ RLKEAAEKAK IELSSAQQTD VNLPYITADA TGPKHMNIKV TRAKLESLVE DLVNRSIEPL KVALQDAGLS VSDIDDVILV GGQTRMPMVQ KKVAEFFGKE PRKDVNPDEA VAIGAAVQGG VLTGDVKDVL LL

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 299 (±0.2) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	potassium phosphate	natural abundance		10 mM
2	magnesium chloride	natural abundance		10 mM
3	AEBSF protease inhibitor	natural abundance		1 uM
4	DTT	natural abundance		5 mM
5	DSS	natural abundance		0.5 mM
6	ATP	natural abundance		10 mM
7	potassium chloride	natural abundance		10 mM
8	the nucleotide-binding domain of DnaK	[U-97% 2H; U-95% 13C; U-95% 15N]		0.5 mM
9	H2O	natural abundance		95 %
10	D2O	natural abundance		5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 299 (±0.2) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Type	Concentration
11	potassium phosphate	natural abundance		10 mM
12	magnesium chloride	natural abundance		10 mM
13	AEBSF protease inhibitor	natural abundance		1 uM
14	DTT	natural abundance		5 mM
15	DSS	natural abundance		0.5 mM
16	ATPgS	natural abundance		10 mM
17	potassium chloride	natural abundance		10 mM
18	the nucleotide-binding domain of DnaK	[U-97% 2H; U-95% 13C; U-95% 15N]		0.5 mM
19	H2O	natural abundance		95 %
20	D2O	natural abundance		5 %

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LACS Plot; CA

Referencing offset: -0.14 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.14 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.17 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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Release date

2011-05-04

Citation 1

NMRPipe: a multidimensional spectral processing system based on UNIX pipes
Delaglio, F., Grzesiek, S., Vuister, G., Zhu, G., Pfeifer, J., Bax, A.
J. Biomol. NMR (1995), 6, 277-293, PubMed 8520220 , Abstract

Show more 3 citaions

Citation 2

Allosteric signal transmission in the nucleotide-binding domain of 70-kDa heat shock protein (Hsp70) molecular chaperones
Zhuravleva, A., Gierasch, L.M.
Proc. Natl. Acad. Sci. U. S. A. (2011), 108, 6987-6992, PubMed 21482798 , DOI 10.1073/pnas.1014448108 , Abstract

Citation 3

Automated analysis of protein NMR assignments using methods from artificial intelligence
Zimmerman, D., Kulikowski, C., Huang, Y., Feng, W., Tashiro, M., Shimotakahara, S., Chien, C., Powers, R., Montelione, G.
J. Mol. Biol. (1997), 269, 592-610, PubMed 9217263 , DOI 10.1006/jmbi.1997.1052 , Abstract

Citation 4

Optimizing the process of nuclear magnetic resonance spectrum analysis and computer aided resonance assignment
Keller, R.

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Related entities 1. the nucleotide-binding domain of DnaK, : 1 : 2 : 16 : 283 entities Detail

Interaction partners 1. the nucleotide-binding domain of DnaK, : 322 interactors Detail

Experiments performed 9 experiments Detail

Chemical shift validation 6 contents Detail