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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)

Total1H13C15N
All84.7 % (1278 of 1509)93.8 % (728 of 776)69.3 % (409 of 590)98.6 % (141 of 143)
Backbone97.1 % (794 of 818)97.2 % (274 of 282)96.6 % (393 of 407)98.4 % (127 of 129)
Sidechain74.2 % (607 of 818)91.9 % (454 of 494)44.8 % (139 of 310)100.0 % (14 of 14)
Aromatic45.7 % (21 of 46)91.3 % (21 of 23) 0.0 % (0 of 23)
Methyl61.1 % (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

Sample #1

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


#NameIsotope labelingTypeConcentration
1PknB_PASTA12[U-100% 15N]0.6 (±0.1) mM
2sodium acetatenatural abundance20 (±0.1) mM
3H2Onatural abundance95 (±0.1) %
4D2Onatural abundance5.0 (±0.1) %
Sample #2

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


#NameIsotope labelingTypeConcentration
5PknB_PASTA12[U-100% 13C; U-100% 15N]0.6 (±0.1) mM
6sodium acetatenatural abundance20 (±0.1) mM
7H2Onatural abundance95 (±0.1) %
8D2Onatural abundance5.0 (±0.1) %

LACS Plot; CA
Referencing offset: -0.15 ppm, Outliers: 1 Detail
LACS Plot; CB
Referencing offset: -0.15 ppm, Outliers: 1 Detail
LACS Plot; HA
Referencing offset: -0.04 ppm, Outliers: 1 Detail
LACS Plot; CO
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 ,
Related entities 1. PknB PASTA12, : 1 : 1 : 3 : 26 entities Detail
Experiments performed 7 experiments Detail
NMR combined restraints 5 contents Detail
Keywords STPK, external domain, kinase, resuscitation, signaling