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BMRB: 16733

2KUE

NMR structure of the PASTA domain 2 and 3 of Mycobacterium tuberculosis of PknB

Authors

Barthe, P., Cohen-Gonsaud, M., Roumestand, C., Mukamolova, G.

Assembly

PknB PASTA23

Entity

1. PknB PASTA23 (polymer, Thiol state: not present), 138 monomers, 14226.83 Da Detail

GHMGPEQREI PDVSTLTYAE AVKKLTAAGF GRFKQANSPS TPELVGKVIG TNPPANQTSA ITNVVIIIVG SGPATKDIPD VAGQTVDVAQ KNLNVYGFTK FSQASVDSPR PAGEVTGTNP PAGTTVPVDS VIELQVSK

Formula weight

14226.83 Da

Source organism

Mycobacterium tuberculosis

Exptl. method

solution NMR

Refine. method

restrained molecular dynamics in a hydrated environment

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.8 %, Completeness: 83.7 %, Completeness (bb): 96.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.7 % (1254 of 1499)	93.1 % (718 of 771)	67.9 % (400 of 589)	97.8 % (136 of 139)
Backbone	96.5 % (774 of 802)	96.0 % (265 of 276)	96.5 % (387 of 401)	97.6 % (122 of 125)
Sidechain	73.1 % (601 of 822)	91.5 % (453 of 495)	42.8 % (134 of 313)	100.0 % (14 of 14)
Aromatic	45.0 % (27 of 60)	90.0 % (27 of 30)	0.0 % (0 of 30)
Methyl	60.3 % (105 of 174)	98.9 % (86 of 87)	21.8 % (19 of 87)

1. PknB PASTA23

GHMGPEQREI PDVSTLTYAE AVKKLTAAGF GRFKQANSPS TPELVGKVIG TNPPANQTSA ITNVVIIIVG SGPATKDIPD VAGQTVDVAQ KNLNVYGFTK FSQASVDSPR PAGEVTGTNP PAGTTVPVDS VIELQVSK

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 283 (±0.1) K, pH 4.6 (±0.1)

#	Name	Isotope labeling	Concentration
1	PknB_PASTA23	[U-100% 15N]	0.6 (±0.1) mM
2	sodium acetate	natural abundance	20 (±0.1) mM
3	H2O	natural abundance	95 (±0.1) %
4	D2O	natural abundance	5 (±0.1) %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 283 (±0.1) K, pH 4.6 (±0.1)

#	Name	Isotope labeling	Concentration
5	PknB_PASTA23	[U-100% 13C; U-100% 15N]	0.6 (±0.1) mM
6	sodium acetate	natural abundance	20 (±0.1) mM
7	H2O	natural abundance	95 (±0.1) %
8	D2O	natural abundance	5 (±0.1) %

LACS Plot; CA

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

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: -0.08 ppm, Outliers: 6 Detail

Protein Blocks Logo

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

Release date

2010-05-17

Citation

The structure of PknB extracellular PASTA domain from mycobacterium tuberculosis suggests a ligand-dependent kinase activation
Barthe, P., Mukamolova, G.V., Roumestand, C., Cohen-Gonsaud, M.
Structure (2010), 18, 606-615, PubMed 20462494 , DOI 10.1016/j.str.2010.02.013 , Abstract

Related entities 1. PknB PASTA23, : 1 : 4 : 37 entities Detail

Experiments performed 7 experiments Detail

1 3D 1H-15N NOESY