BMRB Entry 19936

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR19936

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Title:
Dual-phosphorylated human p38 alpha ILVM methyl resonance assignments in substrate-peptide-bound state
Deposition date:
2014-04-24
Original release date:
2014-08-05
Authors:
Tokunaga, Yuji; Takeuchi, Koh; Takahashi, Hideo; Shimada, Ichio
Citation:

Citation: Tokunaga, Yuji; Takeuchi, Koh; Takahashi, Hideo; Shimada, Ichio. "Allosteric enhancement of MAP kinase p38a's activity and substrate selectivity by docking interactions."  Nat. Struct. Mol. Biol. 21, 704-711 (2014).
PubMed: 25038803

Assembly members:

Assembly members:
dual-phosphorylated_human_p38_alpha_(apo), polymer, 367 residues, Formula weight is not available
MK2_334/D_peptide, polymer, 86 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
dual-phosphorylated_human_p38_alpha_(apo): MAHHHHHHSQERPTFYRQEL NKTIWEVPERYQNLSPVGSG AYGSVCAAFDTKTGLRVAVK KLSRPFQSIIHAKRTYRELR LLKHMKHENVIGLLDVFTPA RSLEEFNDVYLVTHLMGADL NNIVKCQKLTDDHVQFLIYQ ILRGLKYIHSADIIHRDLKP SNLAVNEDCELKILDFGLAR HTDDEMXGXVATRWYRAPEI MLNWMHYNQTVDIWSVGCIM AELLTGRTLFPGTDHIDQLK LILRLVGTPGAELLKKISSE SARNYIQSLTQMPKMNFANV FIGANPLAVDLLEKMLVLDS DKRITAAQALAHAYFAQYHD PDDEPVADPYDQSFESRDLL IDEWKSLTYDEVISFVPPPL DQEEMES
MK2_334/D_peptide: GPMQSTKVPQTPLHTSRVLK EDKERWEDVKEEMTSALATM RVDYEQIKIKKIEDASNPLL LKRRKKARALEAAALAHWLE HHHHHH

Data sets:
Data typeCount
1H chemical shifts435
13C chemical shifts145

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1dual-phosphorylated human p38 alpha (apo)1
2MK2 334/D peptide2

Entities:

Entity 1, dual-phosphorylated human p38 alpha (apo) 367 residues - Formula weight is not available

1   METALAHISHISHISHISHISHISSERGLN
2   GLUARGPROTHRPHETYRARGGLNGLULEU
3   ASNLYSTHRILETRPGLUVALPROGLUARG
4   TYRGLNASNLEUSERPROVALGLYSERGLY
5   ALATYRGLYSERVALCYSALAALAPHEASP
6   THRLYSTHRGLYLEUARGVALALAVALLYS
7   LYSLEUSERARGPROPHEGLNSERILEILE
8   HISALALYSARGTHRTYRARGGLULEUARG
9   LEULEULYSHISMETLYSHISGLUASNVAL
10   ILEGLYLEULEUASPVALPHETHRPROALA
11   ARGSERLEUGLUGLUPHEASNASPVALTYR
12   LEUVALTHRHISLEUMETGLYALAASPLEU
13   ASNASNILEVALLYSCYSGLNLYSLEUTHR
14   ASPASPHISVALGLNPHELEUILETYRGLN
15   ILELEUARGGLYLEULYSTYRILEHISSER
16   ALAASPILEILEHISARGASPLEULYSPRO
17   SERASNLEUALAVALASNGLUASPCYSGLU
18   LEULYSILELEUASPPHEGLYLEUALAARG
19   HISTHRASPASPGLUMETTPOGLYPTRVAL
20   ALATHRARGTRPTYRARGALAPROGLUILE
21   METLEUASNTRPMETHISTYRASNGLNTHR
22   VALASPILETRPSERVALGLYCYSILEMET
23   ALAGLULEULEUTHRGLYARGTHRLEUPHE
24   PROGLYTHRASPHISILEASPGLNLEULYS
25   LEUILELEUARGLEUVALGLYTHRPROGLY
26   ALAGLULEULEULYSLYSILESERSERGLU
27   SERALAARGASNTYRILEGLNSERLEUTHR
28   GLNMETPROLYSMETASNPHEALAASNVAL
29   PHEILEGLYALAASNPROLEUALAVALASP
30   LEULEUGLULYSMETLEUVALLEUASPSER
31   ASPLYSARGILETHRALAALAGLNALALEU
32   ALAHISALATYRPHEALAGLNTYRHISASP
33   PROASPASPGLUPROVALALAASPPROTYR
34   ASPGLNSERPHEGLUSERARGASPLEULEU
35   ILEASPGLUTRPLYSSERLEUTHRTYRASP
36   GLUVALILESERPHEVALPROPROPROLEU
37   ASPGLNGLUGLUMETGLUSER

Entity 2, MK2 334/D peptide 86 residues - Formula weight is not available

Corresponding to a.a. 326 400 in human MK2. C-term. 8 a.a. residues are non-natural purification tag.

1   GLYPROMETGLNSERTHRLYSVALPROGLN
2   THRPROLEUHISTHRSERARGVALLEULYS
3   GLUASPLYSGLUARGTRPGLUASPVALLYS
4   GLUGLUMETTHRSERALALEUALATHRMET
5   ARGVALASPTYRGLUGLNILELYSILELYS
6   LYSILEGLUASPALASERASNPROLEULEU
7   LEULYSARGARGLYSLYSALAARGALALEU
8   GLUALAALAALALEUALAHISTRPLEUGLU
9   HISHISHISHISHISHIS

Samples:

sample_4: dual-phosphorylated human p38 alpha (apo), U-2H15N13C, ILVM-methyl-1H13C], 0.2 mM; TRIS, [U-100% 2H], 25 mM; potassium chloride 150 mM; DTT, [U-2H], 5 mM; MK2 334/D peptide 0.2 mM; H2O 90%; D2O, [U-100% 2H], 10%

sample_conditions_1: temperature: 298 K; pH: 7.5; pressure: 1 atm; ionic strength: 150 mM

Experiments:

NameSampleSample stateSample conditions
(H)CC(CO)NHsample_4isotropicsample_conditions_1
H(CCCO)NHsample_4isotropicsample_conditions_1
HCCH-TOCSYsample_4isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_4isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - processing

SPARKY, Goddard - chemical shift assignment

CARA, Keller, R. - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 700 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 17471 17940 19930 19934 19935 19937 19937
PDB
DBJ BAB85654 BAE21782 BAE30324 BAE31659 BAF84398 BAE33092 BAJ20782
EMBL CAG38743 CAA53094 CAA54183 CAA57700
GB AAA20888 AAA57456 AAA74301 AAB51285 AAC36131 AAH24559 AAH36060 AAH52584 AAH63064 AIC55551
PRF 2111247A 2124426A
REF NP_001003206 NP_001136366 NP_001161985 NP_001161986 NP_036081 NP_032577 NP_116584 XP_001085549 XP_001164988 XP_001255255
SP O02812 P47811 P70618 Q16539 P49136 P49137 P49138 P49139
TPG DAA21536
AlphaFold O02812 P47811 P70618 Q16539 P49136 P49137 P49138 P49139