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BMRB: 16732

2KUD

NMR structure of the PASTA domain 1 and 2 of Mycobacterium tuberculosis of PknB

Authors

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

Assembly

PknB PASTA12

Entity

1. PknB PASTA12 (polymer, Thiol state: not present), 140 monomers, 14516.09 Da Detail

GHMGITRDVQ VPDVRGQSSA DAIATLQNRG FKIRTLQKPD STIPPDHVIG TDPAANTSVS AGDEITVNVS TGPEQREIPD VSTLTYAEAV KKLTAAGFGR FKQANSPSTP ELVGKVIGTN PPANQTSAIT NVVIIIVGSG

Formula weight

14516.09 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: 98.6 %, Completeness: 84.7 %, Completeness (bb): 97.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.7 % (1278 of 1509)	93.8 % (728 of 776)	69.3 % (409 of 590)	98.6 % (141 of 143)
Backbone	97.1 % (794 of 818)	97.2 % (274 of 282)	96.6 % (393 of 407)	98.4 % (127 of 129)
Sidechain	74.2 % (607 of 818)	91.9 % (454 of 494)	44.8 % (139 of 310)	100.0 % (14 of 14)
Aromatic	45.7 % (21 of 46)	91.3 % (21 of 23)	0.0 % (0 of 23)
Methyl	61.1 % (110 of 180)	100.0 % (90 of 90)	22.2 % (20 of 90)

1. PknB PASTA12

GHMGITRDVQ VPDVRGQSSA DAIATLQNRG FKIRTLQKPD STIPPDHVIG TDPAANTSVS AGDEITVNVS TGPEQREIPD VSTLTYAEAV KKLTAAGFGR FKQANSPSTP ELVGKVIGTN PPANQTSAIT NVVIIIVGSG

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_PASTA12	[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 (±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_PASTA12	[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 (±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: -0.15 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: -0.15 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: -0.04 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: -0.01 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2010-02-16

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

Entries sharing articles BMRB: 2, Swiss-Prot: 1 entries Detail

  BMRB: 16733 released on 2010-05-17
    Title NMR structure of the PASTA domain 2 and 3 of Mycobacterium tuberculosis of PknB
  BMRB: 16734 released on 2010-05-17
    Title NMR structure of the PASTA domain 3 and 4 of Mycobacterium tuberculosis of PknB
  Swiss-Prot: P9WI81 released on 2014-04-16
    Title PKNB_MYCTU Entity Serine/threonine-protein kinase PknB

Related entities 1. PknB PASTA12, : 1 : 1 : 3 : 26 entities Detail

Experiments performed 7 experiments Detail

1 3D 1H-15N NOESY